ChemSpider 2D Image | N-{[(3S,4S)-4-{[(1,2-Benzoxazol-3-ylacetyl)(cyclopropyl)amino]methyl}-3-pyrrolidinyl]methyl}-N-isopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide | C33H44N4O6

N-{[(3S,4S)-4-{[(1,2-Benzoxazol-3-ylacetyl)(cyclopropyl)amino]methyl}-3-pyrrolidinyl]methyl}-N-isopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide

  • Molecular FormulaC33H44N4O6
  • Average mass592.726 Da
  • Monoisotopic mass592.326111 Da
  • ChemSpider ID10026008

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,2-Benzisoxazole-3-acetamide, N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl](1-methylethyl)amino]methyl]-3-pyrrolidinyl]methyl]- [ACD/Index Name]
N-{[(3S,4S)-4-({[2-(1,2-Benzoxazol-3-yl)acétyl](cyclopropyl)amino}méthyl)-3-pyrrolidinyl]méthyl}-N-isopropyl-4-méthoxy-3-(3-méthoxypropoxy)benzamide [French] [ACD/IUPAC Name]
N-{[(3S,4S)-4-{[(1,2-Benzoxazol-3-ylacetyl)(cyclopropyl)amino]methyl}-3-pyrrolidinyl]methyl}-N-isopropyl-4-methoxy-3-(3-methoxypropoxy)benzamid [German] [ACD/IUPAC Name]
N-{[(3S,4S)-4-{[(1,2-Benzoxazol-3-ylacetyl)(cyclopropyl)amino]methyl}-3-pyrrolidinyl]methyl}-N-isopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide [ACD/IUPAC 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: 771.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 420.5±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 164.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.28
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 10.26
Polar Surface Area: 106 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 478.6±5.0 cm3

Click to predict properties on the Chemicalize site


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