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

• ChemBase编号: 403500
• 分子式: C22H24ClF3N2O3
• 平均质量: 456.8857696
• 单一同位素质量: 456.14275498
• SMILES: N1(C(=O)CCN(Cc2c(cc(c(c2)OC)OC)Cl)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cc(Cl)c(cc1OC)CN1CCC(=O)N(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24ClF3N2O3/c1-30-19-11-16(18(23)12-20(19)31-2)14-27-7-6-21(29)28(9-8-27)13-15-4-3-5-17(10-15)22(24,25)26/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: TXZPHMYGPHTFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(2-chloro-4,5-dimethoxybenzyl)-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1283154
• LogD (pH = 7.4): 3.9565156
• Log P: 3.989547
• 摩尔折射率: 113.3488 cm^3
• 极化性: 42.81562 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -3.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4