4-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 788746
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1nc2c(c(c1)O)c(ccc2C)C)N
• Canonical SMILES: Oc1cc(CNCc2ccc(cc2)S(=O)(=O)N)nc2c1c(C)ccc2C
• InChI: InChI=1S/C19H21N3O3S/c1-12-3-4-13(2)19-18(12)17(23)9-15(22-19)11-21-10-14-5-7-16(8-6-14)26(20,24)25/h3-9,21H,10-11H2,1-2H3,(H,22,23)(H2,20,24,25)
• InChIKey: JSPNDKIWFYITAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)benzenesulfonamide
• 别名: 4-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.984836
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.96631765
• LogD (pH = 7.4): 2.5327718
• Log P: 2.8245025
• 摩尔折射率: 101.5389 cm^3
• 极化性: 41.140316 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: 2.68
• LOG S: -3.19
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 5