N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-methoxy-2-methyl-5-(propan-2-yl)benzene-1-sulfonamide

• ChemBase编号: 192519
• 分子式: C31H36N2O7S
• 平均质量: 580.69174
• 单一同位素质量: 580.2243225
• SMILES: S(=O)(=O)(c1cc(c(cc1C)OC)C(C)C)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(NS(=O)(=O)c2cc(C(C)C)c(cc2C)OC)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C31H36N2O7S/c1-18(2)22-16-31(19(3)11-26(22)36-4)41(34,35)33-24-17-30(40-8)28(38-6)14-21(24)12-25-23-15-29(39-7)27(37-5)13-20(23)9-10-32-25/h9-11,13-18,33H,12H2,1-8H3
• InChIKey: ZUPNBJPWOBYRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-methoxy-2-methyl-5-(propan-2-yl)benzene-1-sulfonamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-5-isopropyl-4-methoxy-2-methylbenzenesulfonamide

登记号

• PubChem SID: 164248429
• PubChem CID: 1776727

理论计算性质

• Acid pKa: 8.143665
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.6095357
• LogD (pH = 7.4): 5.0889688
• Log P: 5.1684995
• 摩尔折射率: 158.0449 cm^3
• 极化性: 62.94896 Å^3
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds