1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 531086
• 分子式: C22H27ClN2O3
• 平均质量: 402.91438
• 单一同位素质量: 402.17102041
• SMILES: N1(C(=O)CCN(Cc2c(c(c(cc2)OC)OC)Cl)CC1)Cc1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1OC)Cl)CN1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H27ClN2O3/c1-16-6-4-5-7-17(16)15-25-13-12-24(11-10-20(25)26)14-18-8-9-19(27-2)22(28-3)21(18)23/h4-9H,10-15H2,1-3H3
• InChIKey: PQGBEDYORHVIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2-chloro-3,4-dimethoxybenzyl)-4-(2-methylbenzyl)-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): 2.7136738
• LogD (pH = 7.4): 3.587581
• Log P: 3.62512
• 摩尔折射率: 112.4163 cm^3
• 极化性: 43.506992 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -2.12
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4