2-({3-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethan-1-ol

• ChemBase编号: 498632
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c12nc(cc(c1cc(c(c2)OC)OC)C)NCCCN(CCO)CCO
• Canonical SMILES: OCCN(CCO)CCCNc1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H29N3O4/c1-14-11-19(20-5-4-6-22(7-9-23)8-10-24)21-16-13-18(26-3)17(25-2)12-15(14)16/h11-13,23-24H,4-10H2,1-3H3,(H,20,21)
• InChIKey: ILCKIHCKFNQBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({3-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethanol
• 别名: 2,2'-({3-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]propyl}imino)diethanol

理论计算性质

JChem

• Acid pKa: 15.292019
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.58273
• LogD (pH = 7.4): -0.6469545
• Log P: 1.0946152
• 摩尔折射率: 103.9233 cm^3
• 极化性: 40.525486 Å^3
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.95
• LOG S: -3.36
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 11