4-[(2-chlorophenyl)methyl]-1-[2-(2,3-difluorophenyl)acetyl]-1,4-diazepan-5-one

• ChemBase ID: 413010
• Molecular Formular: C20H19ClF2N2O2
• Molecular Mass: 392.8268664
• Monoisotopic Mass: 392.11031198
• SMILES: N1(C(=O)CCN(C(=O)Cc2c(c(F)ccc2)F)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)CC1)Cc1ccccc1Cl)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H19ClF2N2O2/c21-16-6-2-1-4-15(16)13-25-11-10-24(9-8-18(25)26)19(27)12-14-5-3-7-17(22)20(14)23/h1-7H,8-13H2
• InChIKey: JJCBCTFMRGIXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-1-[2-(2,3-difluorophenyl)acetyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-1-[2-(2,3-difluorophenyl)acetyl]-1,4-diazepan-5-one
• Synonyms: 4-(2-chlorobenzyl)-1-[(2,3-difluorophenyl)acetyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0492058
• LogD (pH = 7.4): 3.049206
• Log P: 3.049206
• Molar Refractivity: 99.262 cm^3
• Polarizability: 37.626896 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: 3.4
• LOG S: -3.41
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4