3-(1-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)propanoic acid

• ChemBase编号: 124900
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: n1(c(=O)c(=O)[nH]c2c1ccc(c2)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)[nH]c(=O)c(=O)n2C
• InChI: InChI=1S/C12H12N2O4/c1-14-9-4-2-7(3-5-10(15)16)6-8(9)13-11(17)12(14)18/h2,4,6H,3,5H2,1H3,(H,13,17)(H,15,16)
• InChIKey: SWKLFMVMSVPPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)propanoic acid
• IUPAC传统名: 3-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)propanoic acid
• 别名: 3-(1-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)propanoic acid

登记号

• PubChem SID: 162219253
• PubChem CID: 50895869

理论计算性质

• Acid pKa: 3.891449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0359533
• LogD (pH = 7.4): -2.6403544
• Log P: 0.57798946
• 摩尔折射率: 63.9597 cm^3
• 极化性: 23.64795 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true