4-hydroxy-6-methyl-3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 216152
• 分子式: C14H11NO4
• 平均质量: 257.24144
• 单一同位素质量: 257.06880784
• SMILES: c1(c(=O)[nH]c(cc1O)C)C1OC(=O)c2c1cccc2
• Canonical SMILES: Oc1cc(C)[nH]c(=O)c1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C14H11NO4/c1-7-6-10(16)11(13(17)15-7)12-8-4-2-3-5-9(8)14(18)19-12/h2-6,12H,1H3,(H2,15,16,17)
• InChIKey: GUQNWEGIVMOILM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272062
• PubChem CID: 54677229

理论计算性质

• Acid pKa: 8.153716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0400324
• LogD (pH = 7.4): 0.97049946
• Log P: 1.0409946
• 摩尔折射率: 69.9353 cm^3
• 极化性: 25.712307 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 1
• 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