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

• ChemBase编号: 190669
• 分子式: C34H32N2O5
• 平均质量: 548.62828
• 单一同位素质量: 548.23112213
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H32N2O5/c1-38-29-18-24-15-16-35-28(26(24)20-31(29)40-3)17-25-19-30(39-2)32(41-4)21-27(25)36-34(37)33(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,18-21,33H,17H2,1-4H3,(H,36,37)
• InChIKey: YKTKKOHVWWSWQY-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}-2,2-diphenylacetamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2,2-diphenylacetamide

登记号

• PubChem SID: 164246579
• PubChem CID: 1745743

理论计算性质

• Acid pKa: 13.516267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.2746935
• LogD (pH = 7.4): 5.813609
• Log P: 5.8289156
• 摩尔折射率: 159.7719 cm^3
• 极化性: 62.448093 Å^3
• 极化表面积: 78.91 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