2-(6-fluoro-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid

• ChemBase编号: 120737
• 分子式: C11H9FN2O3
• 平均质量: 236.1991632
• 单一同位素质量: 236.05972038
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)F)CC(=O)O
• Canonical SMILES: Cc1nc2ccc(cc2c(=O)n1CC(=O)O)F
• InChI: InChI=1S/C11H9FN2O3/c1-6-13-9-3-2-7(12)4-8(9)11(17)14(6)5-10(15)16/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: RZKAUPWVJZRTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-fluoro-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid
• IUPAC传统名: (6-fluoro-2-methyl-4-oxoquinazolin-3-yl)acetic acid
• 别名: 2-(6-fluoro-2-methyl-4-oxoquinazolin-3(4H)-yl)acetic acid

登记号

• PubChem SID: 162215090
• PubChem CID: 56723840

理论计算性质

• Acid pKa: 2.6735802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7449577
• LogD (pH = 7.4): -2.8421574
• Log P: 0.06186027
• 摩尔折射率: 58.5876 cm^3
• 极化性: 20.86635 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true