methyl 2-(2-carbamoylethyl)-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 355001
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: c1(=O)c2cc(C(=O)OC)ccc2ccn1CCC(=O)N
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CCC(=O)N
• InChI: InChI=1S/C14H14N2O4/c1-20-14(19)10-3-2-9-4-6-16(7-5-12(15)17)13(18)11(9)8-10/h2-4,6,8H,5,7H2,1H3,(H2,15,17)
• InChIKey: QMQCIKPMAYDNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-carbamoylethyl)-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-(2-carbamoylethyl)-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-(3-amino-3-oxopropyl)-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• Acid pKa: 15.359686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45943618
• LogD (pH = 7.4): 0.45943618
• Log P: 0.45943618
• 摩尔折射率: 72.964 cm^3
• 极化性: 27.153957 Å^3
• 极化表面积: 89.7 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: 0.66
• LOG S: -1.76
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 5