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

• ChemBase编号: 190732
• 分子式: C28H28N2O5
• 平均质量: 472.53232
• 单一同位素质量: 472.19982201
• SMILES: c1(NC(=O)c2ccc(cc2)C)c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H28N2O5/c1-17-6-8-18(9-7-17)28(31)30-22-16-27(35-5)25(33-3)14-20(22)12-23-21-15-26(34-4)24(32-2)13-19(21)10-11-29-23/h6-11,13-16H,12H2,1-5H3,(H,30,31)
• InChIKey: UJTGOGCYNDLJHL-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-methylbenzamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-methylbenzamide

登记号

• PubChem SID: 164246642
• PubChem CID: 1755513

理论计算性质

• Acid pKa: 11.543545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1312656
• LogD (pH = 7.4): 4.670051
• Log P: 4.6853814
• 摩尔折射率: 136.0922 cm^3
• 极化性: 52.736214 Å^3
• 极化表面积: 78.91 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