ChemSpider 2D Image | (2S)-1-{[(3S,4R,5R)-4-{4-[(Cyclopropylmethoxy)methyl]phenyl}-5-{[4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methoxy}-3-piperidinyl]oxy}-3-methoxy-2-propanol | C33H48N2O7

(2S)-1-{[(3S,4R,5R)-4-{4-[(Cyclopropylmethoxy)methyl]phenyl}-5-{[4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methoxy}-3-piperidinyl]oxy}-3-methoxy-2-propanol

  • Molecular FormulaC33H48N2O7
  • Average mass584.743 Da
  • Monoisotopic mass584.346130 Da
  • ChemSpider ID10122192

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-1-{[(3S,4R,5R)-4-{4-[(Cyclopropylmethoxy)methyl]phenyl}-5-{[4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methoxy}-3-piperidinyl]oxy}-3-methoxy-2-propanol [ACD/IUPAC Name]
(2S)-1-{[(3S,4R,5R)-4-{4-[(Cyclopropylmethoxy)methyl]phenyl}-5-{[4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methoxy}-3-piperidinyl]oxy}-3-methoxy-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-{[(3S,4R,5R)-4-{4-[(Cyclopropylméthoxy)méthyl]phényl}-5-{[4-(3-méthoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]méthoxy}-3-pipéridinyl]oxy}-3-méthoxy-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[[(3S,4R,5R)-4-[4-[(cyclopropylmethoxy)methyl]phenyl]-5-[[3,4-dihydro-4-(3-methoxypropyl)-2H-1,4-benzoxazin-6-yl]methoxy]-3-piperidinyl]oxy]-3-methoxy-, (2S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 714.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.1±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 162.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.35
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 33.37
ACD/KOC (pH 7.4): 279.01
Polar Surface Area: 91 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 483.3±5.0 cm3

Click to predict properties on the Chemicalize site


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