2-(6-methoxy-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid

• ChemBase编号: 119985
• 分子式: C13H13NO4
• 平均质量: 247.24662
• 单一同位素质量: 247.0844579
• SMILES: n1(c2c(c(=O)cc1C)cc(cc2)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(=O)cc(n2CC(=O)O)C
• InChI: InChI=1S/C13H13NO4/c1-8-5-12(15)10-6-9(18-2)3-4-11(10)14(8)7-13(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: XJUAIFFBQDZMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxy-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid
• IUPAC传统名: (6-methoxy-2-methyl-4-oxoquinolin-1-yl)acetic acid
• 别名: 2-(6-methoxy-2-methyl-4-oxoquinolin-1(4H)-yl)acetic acid

登记号

• PubChem SID: 162108107
• PubChem CID: 33779113

理论计算性质

• Acid pKa: 3.8409812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35466638
• LogD (pH = 7.4): -1.9349756
• Log P: 1.3082471
• 摩尔折射率: 67.6204 cm^3
• 极化性: 24.665735 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 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