methyl 2-[(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)formamido]acetate

• ChemBase编号: 228081
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C14H14N2O4/c1-16-8-11(13(18)15-7-12(17)20-2)9-5-3-4-6-10(9)14(16)19/h3-6,8H,7H2,1-2H3,(H,15,18)
• InChIKey: DNQFGCIZURVEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)formamido]acetate
• IUPAC传统名: methyl 2-[(2-methyl-1-oxoisoquinolin-4-yl)formamido]acetate

登记号

• PubChem SID: 164283991
• PubChem CID: 13187074

理论计算性质

• Acid pKa: 12.347325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07959828
• LogD (pH = 7.4): 0.0795994
• Log P: 0.07960381
• 摩尔折射率: 71.9043 cm^3
• 极化性: 27.17554 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds