2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetic acid

• ChemBase编号: 312228
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C11H12N2O3/c1-12-6-8-4-2-3-5-9(8)13(11(12)16)7-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
• InChIKey: YYGSYXAQZZTYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetic acid
• IUPAC传统名: (3-methyl-2-oxo-4H-quinazolin-1-yl)acetic acid
• 别名: (3-methyl-2-oxo-3,4-dihydroquinazolin-1(2H)-yl)acetic acid

登记号

• CAS号: 696637-93-1
• MDL号: MFCD05257419

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1752002
• LogD (pH = 7.4): -2.7888262
• Log P: 0.41803947
• 摩尔折射率: 57.1462 cm^3
• 极化性: 21.697735 Å^3
• 极化表面积: 60.85 Å^2