N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}methanesulfonamide

• ChemBase编号: 190864
• 分子式: C21H24N2O6S
• 平均质量: 432.49006
• 单一同位素质量: 432.1355075
• SMILES: S(=O)(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)C
• Canonical SMILES: COc1cc(NS(=O)(=O)C)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C21H24N2O6S/c1-26-18-9-13-6-7-22-17(15(13)11-20(18)28-3)8-14-10-19(27-2)21(29-4)12-16(14)23-30(5,24)25/h6-7,9-12,23H,8H2,1-5H3
• InChIKey: UHEHIHRAMNHPFF-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}methanesulfonamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}methanesulfonamide

登记号

• PubChem SID: 164246774
• PubChem CID: 1761787

理论计算性质

• Acid pKa: 9.799368
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.89500654
• LogD (pH = 7.4): 1.436111
• Log P: 1.4532143
• 摩尔折射率: 112.2007 cm^3
• 极化性: 45.515827 Å^3
• 极化表面积: 95.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds