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

• ChemBase编号: 191352
• 分子式: C24H24N2O6S2
• 平均质量: 500.58716
• 单一同位素质量: 500.1075785
• SMILES: S(=O)(=O)(c1sccc1)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C24H24N2O6S2/c1-29-20-11-15-7-8-25-19(17(15)13-22(20)31-3)10-16-12-21(30-2)23(32-4)14-18(16)26-34(27,28)24-6-5-9-33-24/h5-9,11-14,26H,10H2,1-4H3
• InChIKey: MLXQDCJLDXVYAT-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}thiophene-2-sulfonamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}thiophene-2-sulfonamide

登记号

• PubChem SID: 164247262
• PubChem CID: 1769700

理论计算性质

• Acid pKa: 6.4289026
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8942025
• LogD (pH = 7.4): 2.7343862
• Log P: 3.0722048
• 摩尔折射率: 128.6154 cm^3
• 极化性: 51.921238 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds