methyl 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 838130
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)CC(=O)N1CCN(CC1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H21N3O4/c1-19-7-9-20(10-8-19)16(22)12-21-6-5-13-3-4-14(18(24)25-2)11-15(13)17(21)23/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: IJCNCLHGNJHRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• Acid pKa: 16.269087
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0087856
• LogD (pH = 7.4): 0.36645684
• Log P: 0.5168952
• 摩尔折射率: 94.1081 cm^3
• 极化性: 35.296177 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.9
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4