methyl 2-{[(2-methylbutan-2-yl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 826211
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(=O)n(ccc2c1cc(C(=O)OC)cc2)CC(=O)NC(CC)(C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CC(=O)NC(CC)(C)C
• InChI: InChI=1S/C18H22N2O4/c1-5-18(2,3)19-15(21)11-20-9-8-12-6-7-13(17(23)24-4)10-14(12)16(20)22/h6-10H,5,11H2,1-4H3,(H,19,21)
• InChIKey: HAZDHEZUIZBZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2-methylbutan-2-yl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-{[(2-methylbutan-2-yl)carbamoyl]methyl}-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-{2-[(1,1-dimethylpropyl)amino]-2-oxoethyl}-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• Acid pKa: 14.649113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0225816
• LogD (pH = 7.4): 2.0225816
• Log P: 2.0225816
• 摩尔折射率: 91.4909 cm^3
• 极化性: 34.48603 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.74
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 6