2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid

• ChemBase编号: 120200
• 分子式: C13H14N2O5
• 平均质量: 278.26066
• 单一同位素质量: 278.09027156
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)O)C
• InChI: InChI=1S/C13H14N2O5/c1-7-14-9-5-11(20-3)10(19-2)4-8(9)13(18)15(7)6-12(16)17/h4-5H,6H2,1-3H3,(H,16,17)
• InChIKey: DKHNYMMNIPFOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid
• IUPAC传统名: (6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)acetic acid
• 别名: 2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3(4H)-yl)acetic acid

登记号

• PubChem SID: 162214553
• PubChem CID: 56763467

理论计算性质

• Acid pKa: 3.1337667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.385026
• LogD (pH = 7.4): -3.3246217
• Log P: -0.35904357
• 摩尔折射率: 71.2976 cm^3
• 极化性: 26.189213 Å^3
• 极化表面积: 88.43 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