2-[4-hydroxy-6-methyl-2-oxo-3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1,2-dihydropyridin-1-yl]acetic acid

• ChemBase编号: 224255
• 分子式: C16H13NO6
• 平均质量: 315.27752
• 单一同位素质量: 315.07428714
• SMILES: c1(c(=O)n(c(cc1O)C)CC(=O)O)C1OC(=O)c2c1cccc2
• Canonical SMILES: OC(=O)Cn1c(C)cc(c(c1=O)C1OC(=O)c2c1cccc2)O
• InChI: InChI=1S/C16H13NO6/c1-8-6-11(18)13(15(21)17(8)7-12(19)20)14-9-4-2-3-5-10(9)16(22)23-14/h2-6,14,18H,7H2,1H3,(H,19,20)
• InChIKey: BWXHLQHGSLZQTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-6-methyl-2-oxo-3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1,2-dihydropyridin-1-yl]acetic acid
• IUPAC传统名: [4-hydroxy-6-methyl-2-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)pyridin-1-yl]acetic acid

登记号

• PubChem SID: 164280165
• PubChem CID: 54736635

理论计算性质

• Acid pKa: 3.292121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4487801
• LogD (pH = 7.4): -2.765521
• Log P: 0.74265397
• 摩尔折射率: 80.9166 cm^3
• 极化性: 29.989082 Å^3
• 极化表面积: 104.14 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: Rare Derivatives of Natural Compounds