1-[2-(2-chloro-4-fluorophenyl)acetyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 322771
• 分子式: C21H22ClFN2O3
• 平均质量: 404.8623832
• 单一同位素质量: 404.13029847
• SMILES: N1(C(=O)CCN(C(=O)Cc2c(cc(cc2)F)Cl)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C21H22ClFN2O3/c1-28-18-6-2-15(3-7-18)14-25-11-10-24(9-8-20(25)26)21(27)12-16-4-5-17(23)13-19(16)22/h2-7,13H,8-12,14H2,1H3
• InChIKey: ATFBOFPDJRWKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chloro-4-fluorophenyl)acetyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(2-chloro-4-fluorophenyl)acetyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(2-chloro-4-fluorophenyl)acetyl]-4-(4-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): 2.7488327
• LogD (pH = 7.4): 2.7488327
• Log P: 2.7488327
• 摩尔折射率: 105.5088 cm^3
• 极化性: 40.440704 Å^3
• 极化表面积: 49.85 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: 3.24
• LOG S: -2.78
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4