4-({[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 335552
• 分子式: C17H16ClN3O3S
• 平均质量: 377.84524
• 单一同位素质量: 377.06009007
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1nc2c(c(c1)O)cccc2Cl)N
• Canonical SMILES: Oc1cc(CNCc2ccc(cc2)S(=O)(=O)N)nc2c1cccc2Cl
• InChI: InChI=1S/C17H16ClN3O3S/c18-15-3-1-2-14-16(22)8-12(21-17(14)15)10-20-9-11-4-6-13(7-5-11)25(19,23)24/h1-8,20H,9-10H2,(H,21,22)(H2,19,23,24)
• InChIKey: HJENGYLYMPGGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)benzenesulfonamide
• 别名: 4-({[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.748401
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6010848
• LogD (pH = 7.4): 2.1304576
• Log P: 2.4017045
• 摩尔折射率: 96.2613 cm^3
• 极化性: 39.504654 Å^3
• 极化表面积: 105.31 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: 3
• Log P: 2.1
• LOG S: -2.74
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 5