3-methyl-N-{6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]pyridin-3-yl}butanamide

• ChemBase编号: 225978
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c12oc(=O)cc(c1ccc(c2)Oc1ncc(NC(=O)CC(C)C)cc1)C
• Canonical SMILES: CC(CC(=O)Nc1ccc(nc1)Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C20H20N2O4/c1-12(2)8-18(23)22-14-4-7-19(21-11-14)25-15-5-6-16-13(3)9-20(24)26-17(16)10-15/h4-7,9-12H,8H2,1-3H3,(H,22,23)
• InChIKey: PQGXRPSCNSTWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]pyridin-3-yl}butanamide
• IUPAC传统名: 3-methyl-N-{6-[(4-methyl-2-oxochromen-7-yl)oxy]pyridin-3-yl}butanamide

登记号

• PubChem SID: 164281888
• PubChem CID: 71691971

理论计算性质

• Acid pKa: 13.01158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.629645
• LogD (pH = 7.4): 3.6296592
• Log P: 3.6296604
• 摩尔折射率: 98.8675 cm^3
• 极化性: 37.38048 Å^3
• 极化表面积: 77.52 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