4-[(2-chlorophenyl)methyl]-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one

• ChemBase编号: 380080
• 分子式: C21H20ClF3N2O2
• 平均质量: 424.8439096
• 单一同位素质量: 424.11654023
• SMILES: N1(C(=O)CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1ccccc1Cl)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20ClF3N2O2/c22-18-7-2-1-5-16(18)14-27-11-10-26(9-8-19(27)28)20(29)13-15-4-3-6-17(12-15)21(23,24)25/h1-7,12H,8-11,13-14H2
• InChIKey: KYVPYCFVHIUWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• 别名: 4-(2-chlorobenzyl)-1-{[3-(trifluoromethyl)phenyl]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): 3.6416504
• LogD (pH = 7.4): 3.6416504
• Log P: 3.6416504
• 摩尔折射率: 104.8029 cm^3
• 极化性: 39.3082 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4