4-[(2-chlorophenyl)methyl]-1-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 427273
• 分子式: C20H22ClFN2O2
• 平均质量: 376.8522832
• 单一同位素质量: 376.13538385
• SMILES: N1(C(=O)CCN(Cc2cc(c(cc2)F)OC)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCN(C(=O)CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H22ClFN2O2/c1-26-19-12-15(6-7-18(19)22)13-23-9-8-20(25)24(11-10-23)14-16-4-2-3-5-17(16)21/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: DVTDYXMNEBXICZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1891143
• LogD (pH = 7.4): 3.3333466
• Log P: 3.4120717
• 摩尔折射率: 101.1283 cm^3
• 极化性: 38.871063 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -2.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4