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

• ChemBase编号: 500476
• 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(c(c(cc2)OC)OC)Cl)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccc(c(c1OC)Cl)CN1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H24ClF3N2O3/c1-30-18-8-7-16(20(23)21(18)31-2)13-27-10-9-19(29)28(12-11-27)14-15-5-3-4-6-17(15)22(24,25)26/h3-8H,9-14H2,1-2H3
• InChIKey: SLXKJUXORDUISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(2-chloro-3,4-dimethoxybenzyl)-4-[2-(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): 3.1589675
• LogD (pH = 7.4): 3.9590406
• Log P: 3.989547
• 摩尔折射率: 113.3488 cm^3
• 极化性: 42.840202 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: 4.55
• LOG S: -2.43
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4