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

• ChemBase编号: 491389
• 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)CC(=O)N(C1CCCCC1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C20H24N2O4/c1-21(16-6-4-3-5-7-16)18(23)13-22-11-10-14-8-9-15(20(25)26-2)12-17(14)19(22)24/h8-12,16H,3-7,13H2,1-2H3
• InChIKey: GRWUSJMSHNKPMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.294588
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.469046
• LogD (pH = 7.4): 2.469046
• Log P: 2.469046
• 摩尔折射率: 99.0722 cm^3
• 极化性: 37.437428 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 3.09
• LOG S: -4.44
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5