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

• ChemBase编号: 321485
• 分子式: C26H27N3O5S
• 平均质量: 493.57468
• 单一同位素质量: 493.16714198
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)c1ccccc1)N
• Canonical SMILES: COc1cc2nc(c3ccccc3)c(cc2c(c1OC)OC)CNCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C26H27N3O5S/c1-32-23-14-22-21(25(33-2)26(23)34-3)13-19(24(29-22)18-7-5-4-6-8-18)16-28-15-17-9-11-20(12-10-17)35(27,30)31/h4-14,28H,15-16H2,1-3H3,(H2,27,30,31)
• InChIKey: JLLYCSFFBWFETP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.240788
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.54846907
• LogD (pH = 7.4): 2.0402412
• Log P: 3.3681808
• 摩尔折射率: 134.1516 cm^3
• 极化性: 55.521027 Å^3
• 极化表面积: 112.77 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: 2.66
• LOG S: -3.95
• 极化表面积: 112.77 Å^2
• 可自由旋转的化学键: 6