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

• ChemBase编号: 225392
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2cn(CC(C)C)c(=O)c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C23H26N2O5/c1-14(2)12-25-13-18(16-8-6-7-9-17(16)23(25)27)22(26)24-15-10-19(28-3)21(30-5)20(11-15)29-4/h6-11,13-14H,12H2,1-5H3,(H,24,26)
• InChIKey: UPRJFAWQHISAEJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281302
• PubChem CID: 56763596

理论计算性质

• Acid pKa: 13.514315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2445843
• LogD (pH = 7.4): 3.2445838
• Log P: 3.2445843
• 摩尔折射率: 115.7428 cm^3
• 极化性: 43.504215 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