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

(3S)-4-{[3-(Dimethylamino)phenoxy]acetyl}-11-ethyl-3-isobutyl-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 ID80826378

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-4-{[3-(Dimethylamino)phenoxy]acetyl}-11-ethyl-3-isobutyl-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-on [German] [ACD/IUPAC Name]
(3S)-4-{[3-(Dimethylamino)phenoxy]acetyl}-11-ethyl-3-isobutyl-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one [ACD/IUPAC Name]
(3S)-4-{2-[3-(Diméthylamino)phénoxy]acétyl}-11-éthyl-3-isobutyl-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-[2-[3-(dimethylamino)phenoxy]acetyl]-11-ethyl-2,3,4,5,6,7,8,9,10,11-decahydro-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: 685.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.4±31.5 °C
Index of Refraction: 1.530
Molar Refractivity: 152.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5545.21
ACD/KOC (pH 5.5): 16209.24
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6090.19
ACD/KOC (pH 7.4): 17802.29
Polar Surface Area: 62 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 494.0±3.0 cm3

Click to predict properties on the Chemicalize site


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