methyl 2-[1-(cyclopentylcarbamoyl)ethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 762728
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)C(C(=O)NC1CCCC1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)C(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C19H22N2O4/c1-12(17(22)20-15-5-3-4-6-15)21-10-9-13-7-8-14(19(24)25-2)11-16(13)18(21)23/h7-12,15H,3-6H2,1-2H3,(H,20,22)
• InChIKey: ILOYSXHREYTWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(cyclopentylcarbamoyl)ethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[1-(cyclopentylcarbamoyl)ethyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[2-(cyclopentylamino)-1-methyl-2-oxoethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• Acid pKa: 14.670248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3695657
• LogD (pH = 7.4): 2.3695655
• Log P: 2.3695657
• 摩尔折射率: 94.0684 cm^3
• 极化性: 35.601543 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.89
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 5