ChemSpider 2D Image | (3S)-4-[4-(Dimethylamino)benzoyl]-3-isobutyl-11-(2-methoxyethyl)-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one | C31H45N3O4

(3S)-4-[4-(Dimethylamino)benzoyl]-3-isobutyl-11-(2-methoxyethyl)-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one

  • Molecular FormulaC31H45N3O4
  • Average mass523.707 Da
  • Monoisotopic mass523.341003 Da
  • ChemSpider ID80827015

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-4-[4-(Dimethylamino)benzoyl]-3-isobutyl-11-(2-methoxyethyl)-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-on [German] [ACD/IUPAC Name]
(3S)-4-[4-(Dimethylamino)benzoyl]-3-isobutyl-11-(2-methoxyethyl)-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one [ACD/IUPAC Name]
(3S)-4-[4-(Diméthylamino)benzoyl]-3-isobutyl-11-(2-méthoxyéthyl)-2,3,4,5,6,7,8,9,10,11-décahydro-12H-1,4,11-benzoxadiazacyclotétradécin-12-one [French] [ACD/IUPAC Name]
12H-1,4,11-Benzoxadiazacyclotetradecin-12-one, 4-[4-(dimethylamino)benzoyl]-2,3,4,5,6,7,8,9,10,11-decahydro-11-(2-methoxyethyl)-3-(2-methylpropyl)-, (3S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 677.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 363.3±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 153.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2370.81
ACD/KOC (pH 5.5): 9051.08
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2383.12
ACD/KOC (pH 7.4): 9098.06
Polar Surface Area: 62 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 494.2±3.0 cm3

Click to predict properties on the Chemicalize site


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