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

• ChemBase编号: 668024
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(CCC1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nc2cc(C)ccc2cc1CN1CCCN(CC1)C
• InChI: InChI=1S/C25H31N3O2/c1-18-6-7-19-15-21(17-28-11-5-10-27(2)12-13-28)25(26-22(19)14-18)20-8-9-23(29-3)24(16-20)30-4/h6-9,14-16H,5,10-13,17H2,1-4H3
• InChIKey: HAHNUMUQHPTMLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52538544
• LogD (pH = 7.4): 2.0742571
• Log P: 4.210531
• 摩尔折射率: 122.1693 cm^3
• 极化性: 50.02472 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.97
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5