7-(3-chlorophenyl)-4-(2-fluorobenzoyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 588034
• Molecular Formular: C28H22ClFN2O3
• Molecular Mass: 488.9372832
• Monoisotopic Mass: 488.13029847
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cnccc2)OCC1)c1c(F)cccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cccnc1)C(=O)c1ccccc1F
• InChI: InChI=1S/C28H22ClFN2O3/c29-23-7-3-6-20(14-23)21-13-22-17-32(28(33)24-8-1-2-9-25(24)30)11-12-34-27(22)26(15-21)35-18-19-5-4-10-31-16-19/h1-10,13-16H,11-12,17-18H2
• InChIKey: MZGVIQCYTMIULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(2-fluorobenzoyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(2-fluorobenzoyl)-9-(pyridin-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-4-(2-fluorobenzoyl)-9-(3-pyridinylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3498797
• LogD (pH = 7.4): 5.4087973
• Log P: 5.4096165
• Molar Refractivity: 133.1129 cm^3
• Polarizability: 51.88633 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.99
• LOG S: -7.19
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5