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

• ChemBase编号: 191500
• 分子式: C29H30N2O6S
• 平均质量: 534.6233
• 单一同位素质量: 534.18245769
• SMILES: c1(C(=O)Nc2c(Cc3c4cc(c(cc4ccn3)OC)OC)cc(c(c2)OC)OC)c(cc(cc1)SC)OC
• Canonical SMILES: CSc1ccc(c(c1)OC)C(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C29H30N2O6S/c1-33-24-14-19(38-6)7-8-20(24)29(32)31-22-16-28(37-5)26(35-3)13-18(22)11-23-21-15-27(36-4)25(34-2)12-17(21)9-10-30-23/h7-10,12-16H,11H2,1-6H3,(H,31,32)
• InChIKey: HIFSNCAWBUPRHZ-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}-2-methoxy-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-methoxy-4-(methylsulfanyl)benzamide

登记号

• PubChem SID: 164247410
• PubChem CID: 2226561

理论计算性质

• Acid pKa: 10.990414
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.088393
• LogD (pH = 7.4): 4.6270986
• Log P: 4.6425056
• 摩尔折射率: 150.2731 cm^3
• 极化性: 58.372047 Å^3
• 极化表面积: 88.14 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