2-(4-chlorophenyl)-7-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline

• ChemBase编号: 484521
• 分子式: C23H26ClN3O
• 平均质量: 395.92504
• 单一同位素质量: 395.17644015
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CCN(CCC1)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCCN(CC1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H26ClN3O/c1-26-10-3-11-27(13-12-26)16-19-14-18-6-9-21(28-2)15-22(18)25-23(19)17-4-7-20(24)8-5-17/h4-9,14-15H,3,10-13,16H2,1-2H3
• InChIKey: RXKFNQVTBYDQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-7-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline
• IUPAC传统名: 2-(4-chlorophenyl)-7-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline
• 别名: 2-(4-chlorophenyl)-7-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77793103
• LogD (pH = 7.4): 2.3301463
• Log P: 4.4588256
• 摩尔折射率: 115.4697 cm^3
• 极化性: 47.571156 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.64
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4