N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-methoxy-3-methylbenzene-1-sulfonamide

• ChemBase编号: 192112
• 分子式: C28H30N2O7S
• 平均质量: 538.612
• 单一同位素质量: 538.17737231
• SMILES: S(=O)(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(c(c2)C)OC)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C28H30N2O7S/c1-17-11-20(7-8-24(17)33-2)38(31,32)30-22-16-28(37-6)26(35-4)14-19(22)12-23-21-15-27(36-5)25(34-3)13-18(21)9-10-29-23/h7-11,13-16,30H,12H2,1-6H3
• InChIKey: ZMQTYDGPERAXRW-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-3-methylbenzene-1-sulfonamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-methoxy-3-methylbenzenesulfonamide

登记号

• PubChem SID: 164248022
• PubChem CID: 1770063

理论计算性质

• Acid pKa: 8.062825
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.364324
• LogD (pH = 7.4): 3.8321373
• Log P: 3.9234905
• 摩尔折射率: 143.8541 cm^3
• 极化性: 57.505325 Å^3
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 9
• 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