N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 423104
• 分子式: C14H18ClN3O3S
• 平均质量: 343.82902
• 单一同位素质量: 343.07574013
• SMILES: S(=O)(=O)(N(CCNCc1nc2c(c(c1)O)cccc2Cl)C)C
• Canonical SMILES: Clc1cccc2c1nc(CNCCN(S(=O)(=O)C)C)cc2O
• InChI: InChI=1S/C14H18ClN3O3S/c1-18(22(2,20)21)7-6-16-9-10-8-13(19)11-4-3-5-12(15)14(11)17-10/h3-5,8,16H,6-7,9H2,1-2H3,(H,17,19)
• InChIKey: CWTKPQNKRAUAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.917249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.765485
• LogD (pH = 7.4): 0.6341326
• Log P: 0.81177825
• 摩尔折射率: 85.3821 cm^3
• 极化性: 35.49117 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 2.11
• LOG S: -2.5
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5