2-(2,7,8-trimethyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid

• ChemBase编号: 120738
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: n1(c(=O)c2c(nc1C)c(c(cc2)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)nc2c(c1=O)ccc(c2C)C
• InChI: InChI=1S/C13H14N2O3/c1-7-4-5-10-12(8(7)2)14-9(3)15(13(10)18)6-11(16)17/h4-5H,6H2,1-3H3,(H,16,17)
• InChIKey: BNMWTNMTRVDSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,7,8-trimethyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid
• IUPAC传统名: (2,7,8-trimethyl-4-oxoquinazolin-3-yl)acetic acid
• 别名: 2-(2,7,8-trimethyl-4-oxoquinazolin-3(4H)-yl)acetic acid

登记号

• PubChem SID: 162215091
• PubChem CID: 56723921

理论计算性质

• Acid pKa: 3.6799192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42514923
• LogD (pH = 7.4): -1.8518184
• Log P: 1.1023734
• 摩尔折射率: 68.4536 cm^3
• 极化性: 24.59193 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