N-(2-methylpropyl)-1-oxo-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225373
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: n1(c(=O)c2c(c(c1)C(=O)NCC(C)C)cccc2)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1cc(C(=O)NCC(C)C)c2c(c1=O)cccc2
• InChI: InChI=1S/C23H26N2O5/c1-14(2)12-24-22(26)18-13-25(23(27)17-9-7-6-8-16(17)18)15-10-19(28-3)21(30-5)20(11-15)29-4/h6-11,13-14H,12H2,1-5H3,(H,24,26)
• InChIKey: OBFRKNJGEAKEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-oxo-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxamide

登记号

• PubChem SID: 164281283
• PubChem CID: 56763578

理论计算性质

• Acid pKa: 14.741872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.884929
• LogD (pH = 7.4): 2.8849738
• Log P: 2.8849742
• 摩尔折射率: 113.962 cm^3
• 极化性: 43.692192 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 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