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

• ChemBase编号: 190716
• 分子式: C22H26N2O6S
• 平均质量: 446.51664
• 单一同位素质量: 446.15115756
• SMILES: S(=O)(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)CC
• Canonical SMILES: COc1cc(NS(=O)(=O)CC)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C22H26N2O6S/c1-6-31(25,26)24-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-23-18/h7-8,10-13,24H,6,9H2,1-5H3
• InChIKey: LWJWOOSNRIMNJG-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}ethane-1-sulfonamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}ethanesulfonamide

登记号

• PubChem SID: 164246626
• PubChem CID: 1253389

理论计算性质

• Acid pKa: 10.076246
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.40403
• LogD (pH = 7.4): 1.9458559
• Log P: 1.9622114
• 摩尔折射率: 117.0731 cm^3
• 极化性: 47.354065 Å^3
• 极化表面积: 95.98 Å^2
• 可自由旋转的化学键: 8
• 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