methyl 2-[1-(tert-butylcarbamoyl)propyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 462870
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)C(C(=O)NC(C)(C)C)CC
• Canonical SMILES: CCC(n1ccc2c(c1=O)cc(cc2)C(=O)OC)C(=O)NC(C)(C)C
• InChI: InChI=1S/C19H24N2O4/c1-6-15(16(22)20-19(2,3)4)21-10-9-12-7-8-13(18(24)25-5)11-14(12)17(21)23/h7-11,15H,6H2,1-5H3,(H,20,22)
• InChIKey: MQGCECIQFHJYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(tert-butylcarbamoyl)propyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[1-(tert-butylcarbamoyl)propyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-{1-[(tert-butylamino)carbonyl]propyl}-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• Acid pKa: 14.676377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5913458
• LogD (pH = 7.4): 2.5913458
• Log P: 2.5913458
• 摩尔折射率: 95.9848 cm^3
• 极化性: 36.322075 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: 2.83
• LOG S: -4.13
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 6