4-[(2-chlorophenyl)methyl]-1-(4-phenylbenzoyl)-1,4-diazepan-5-one

• ChemBase ID: 693718
• Molecular Formular: C25H23ClN2O2
• Molecular Mass: 418.91532
• Monoisotopic Mass: 418.14480567
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(cc2)c2ccccc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1Cl)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H23ClN2O2/c26-23-9-5-4-8-22(23)18-28-17-16-27(15-14-24(28)29)25(30)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-13H,14-18H2
• InChIKey: FDTYWLVNEJPVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-1-(4-phenylbenzoyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-1-(4-phenylbenzoyl)-1,4-diazepan-5-one
• Synonyms: 1-(4-biphenylylcarbonyl)-4-(2-chlorobenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.430862
• LogD (pH = 7.4): 4.430862
• Log P: 4.430862
• Molar Refractivity: 119.914 cm^3
• Polarizability: 47.101006 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.94
• LOG S: -4.91
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4