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

• ChemBase编号: 446178
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: N1(C(=O)CCN(C(=O)Cc2c(OC)cccc2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(=O)N(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O3/c1-30-19-8-3-2-6-17(19)14-21(29)26-10-9-20(28)27(12-11-26)15-16-5-4-7-18(13-16)22(23,24)25/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: XEUWRKSREPHRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)acetyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(2-methoxyphenyl)acetyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(2-methoxyphenyl)acetyl]-4-[3-(trifluoromethyl)benzyl]-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): 2.8799345
• LogD (pH = 7.4): 2.8799345
• Log P: 2.8799345
• 摩尔折射率: 106.4613 cm^3
• 极化性: 39.91692 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4