4-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)butanamide

• ChemBase编号: 227564
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1(=O)n(c(cc(c1)O)C)CCCC(=O)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)CCCn1c(C)cc(cc1=O)O
• InChI: InChI=1S/C18H18N2O5/c1-11-7-14(21)9-17(23)20(11)6-2-3-16(22)19-13-4-5-15-12(8-13)10-25-18(15)24/h4-5,7-9,21H,2-3,6,10H2,1H3,(H,19,22)
• InChIKey: UHLMIAGFUHDSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)butanamide
• IUPAC传统名: 4-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)-N-(1-oxo-3H-2-benzofuran-5-yl)butanamide

登记号

• PubChem SID: 164283474
• PubChem CID: 71754691

理论计算性质

• Acid pKa: 9.037932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0361347
• LogD (pH = 7.4): 1.0263802
• Log P: 1.0362605
• 摩尔折射率: 95.0496 cm^3
• 极化性: 34.29808 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5
• 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