4-[2-({[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}amino)ethyl]benzene-1-sulfonamide

• ChemBase编号: 635530
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCc1cc(c2nc(OC)ccc2)ccc1O)N
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CNCCc1ccc(cc1)S(=O)(=O)N)O
• InChI: InChI=1S/C21H23N3O4S/c1-28-21-4-2-3-19(24-21)16-7-10-20(25)17(13-16)14-23-12-11-15-5-8-18(9-6-15)29(22,26)27/h2-10,13,23,25H,11-12,14H2,1H3,(H2,22,26,27)
• InChIKey: BQSRBDNBOBHEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}amino)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[2-({[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}amino)ethyl]benzenesulfonamide
• 别名: 4-(2-{[2-hydroxy-5-(6-methoxy-2-pyridinyl)benzyl]amino}ethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.698573
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.123257056
• LogD (pH = 7.4): 1.5199153
• Log P: 1.9448717
• 摩尔折射率: 112.1964 cm^3
• 极化性: 45.33406 Å^3
• 极化表面积: 114.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.51
• 极化表面积: 114.54 Å^2
• 可自由旋转的化学键: 7