methyl 2-{[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-yl]formamido}acetate

• ChemBase编号: 227830
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cn(CC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N2O4/c1-11(2)9-19-10-14(16(21)18-8-15(20)23-3)12-6-4-5-7-13(12)17(19)22/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)
• InChIKey: FQXZJVRUDIJDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-yl]formamido}acetate
• IUPAC传统名: methyl 2-{[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]formamido}acetate

登记号

• PubChem SID: 164283740
• PubChem CID: 71754948

理论计算性质

• Acid pKa: 12.563109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3239015
• LogD (pH = 7.4): 1.3239043
• Log P: 1.323907
• 摩尔折射率: 85.6485 cm^3
• 极化性: 32.672947 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 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