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

• ChemBase编号: 770203
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)C(C(=O)NC1CCCC1)CC
• Canonical SMILES: CCC(n1ccc2c(c1=O)cc(cc2)C(=O)OC)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H24N2O4/c1-3-17(18(23)21-15-6-4-5-7-15)22-11-10-13-8-9-14(20(25)26-2)12-16(13)19(22)24/h8-12,15,17H,3-7H2,1-2H3,(H,21,23)
• InChIKey: QCVJUAGZWSSYHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.730185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.892088
• LogD (pH = 7.4): 2.892088
• Log P: 2.892088
• 摩尔折射率: 98.5924 cm^3
• 极化性: 37.43739 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: 3.1
• LOG S: -4.45
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 6