N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225377
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ccc(cc1)OC)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)Cn1cc(C(=O)NCc2ccc(c(c2)OC)OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H26N2O5/c1-32-20-11-8-18(9-12-20)16-29-17-23(21-6-4-5-7-22(21)27(29)31)26(30)28-15-19-10-13-24(33-2)25(14-19)34-3/h4-14,17H,15-16H2,1-3H3,(H,28,30)
• InChIKey: BVIPTIQEYLFKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164281287
• PubChem CID: 56763582

理论计算性质

• Acid pKa: 14.711817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4316447
• LogD (pH = 7.4): 3.4316587
• Log P: 3.431659
• 摩尔折射率: 129.6654 cm^3
• 极化性: 49.40817 Å^3
• 极化表面积: 77.1 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