3-(6-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)prop-2-enoic acid

• ChemBase编号: 218421
• 分子式: C14H13NO4
• 平均质量: 259.25732
• 单一同位素质量: 259.0844579
• SMILES: n1(c(=O)c(cc2c1ccc(c2)OC)C=CC(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)n2C)C=CC(=O)O
• InChI: InChI=1S/C14H13NO4/c1-15-12-5-4-11(19-2)8-10(12)7-9(14(15)18)3-6-13(16)17/h3-8H,1-2H3,(H,16,17)
• InChIKey: HCQDEZBVPONVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)prop-2-enoic acid
• IUPAC传统名: 3-(6-methoxy-1-methyl-2-oxoquinolin-3-yl)prop-2-enoic acid

登记号

• PubChem SID: 164274331
• PubChem CID: 71753303

理论计算性质

• Acid pKa: 3.9312172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30982673
• LogD (pH = 7.4): -1.9313838
• Log P: 1.2658067
• 摩尔折射率: 71.1761 cm^3
• 极化性: 26.328516 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

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds