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

• ChemBase编号: 413010
• 分子式: C20H19ClF2N2O2
• 平均质量: 392.8268664
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-[2-(2,3-difluorophenyl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-[2-(2,3-difluorophenyl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(2-chlorobenzyl)-1-[(2,3-difluorophenyl)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0492058
• LogD (pH = 7.4): 3.049206
• Log P: 3.049206
• 摩尔折射率: 99.262 cm^3
• 极化性: 37.626896 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4