4-[(2-chlorophenyl)methyl]-1-(2,5,7-trimethylquinoline-4-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 447355
• 分子式: C25H26ClN3O2
• 平均质量: 435.94584
• 单一同位素质量: 435.17135477
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2C)C)N1CCC(=O)N(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C25H26ClN3O2/c1-16-12-17(2)24-20(14-18(3)27-22(24)13-16)25(31)28-9-8-23(30)29(11-10-28)15-19-6-4-5-7-21(19)26/h4-7,12-14H,8-11,15H2,1-3H3
• InChIKey: CHBNYXAQPWYLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-(2,5,7-trimethylquinoline-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-(2,5,7-trimethylquinoline-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(2-chlorobenzyl)-1-[(2,5,7-trimethyl-4-quinolinyl)carbonyl]-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): 4.0723987
• LogD (pH = 7.4): 4.099152
• Log P: 4.0995045
• 摩尔折射率: 123.373 cm^3
• 极化性: 48.05381 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.46
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3