4-[({[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 708223
• 分子式: C22H28N4O5S
• 平均质量: 460.54652
• 单一同位素质量: 460.17804102
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)N
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1ccc(cc1)S(=O)(=O)N)c(n2)N(C)C
• InChI: InChI=1S/C22H28N4O5S/c1-26(2)22-15(13-24-12-14-6-8-16(9-7-14)32(23,27)28)10-17-18(25-22)11-19(29-3)21(31-5)20(17)30-4/h6-11,24H,12-13H2,1-5H3,(H2,23,27,28)
• InChIKey: DPDCTNVIKXESOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[({[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)methyl]benzenesulfonamide
• 别名: 4-[({[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}amino)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.222184
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.5627579
• LogD (pH = 7.4): 1.351424
• Log P: 2.157651
• 摩尔折射率: 124.1295 cm^3
• 极化性: 49.38335 Å^3
• 极化表面积: 116.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.57
• 极化表面积: 116.01 Å^2
• 可自由旋转的化学键: 5