1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 674573
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)N1CCC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H27ClN2O3/c1-30-21-9-3-18(4-10-21)17-27-16-15-26(14-11-22(27)28)23(29)24(12-2-13-24)19-5-7-20(25)8-6-19/h3-10H,2,11-17H2,1H3
• InChIKey: GTWWLOJJTQZLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4-(4-methoxybenzyl)-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): 3.6859741
• LogD (pH = 7.4): 3.6859741
• Log P: 3.6859741
• 摩尔折射率: 117.1667 cm^3
• 极化性: 45.518166 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.28
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4