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

• ChemBase编号: 225325
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2cn(CCC(C)C)c(=O)c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C24H28N2O5/c1-15(2)10-11-26-14-19(17-8-6-7-9-18(17)24(26)28)23(27)25-16-12-20(29-3)22(31-5)21(13-16)30-4/h6-9,12-15H,10-11H2,1-5H3,(H,25,27)
• InChIKey: NRJMVTHFAIVURN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281235
• PubChem CID: 56763537

理论计算性质

• Acid pKa: 13.514326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6111991
• LogD (pH = 7.4): 3.611199
• Log P: 3.6111991
• 摩尔折射率: 120.4208 cm^3
• 极化性: 45.342453 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