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

• ChemBase编号: 226143
• 分子式: C17H14N2O4
• 平均质量: 310.30406
• 单一同位素质量: 310.09535694
• SMILES: c12oc(=O)cc(c1ccc(c2)Oc1ncc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(nc1)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H14N2O4/c1-10-7-17(21)23-15-8-13(4-5-14(10)15)22-16-6-3-12(9-18-16)19-11(2)20/h3-9H,1-2H3,(H,19,20)
• InChIKey: OGRSNERYIHHSKQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282053
• PubChem CID: 71692115

理论计算性质

• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.1542225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1975214
• LogD (pH = 7.4): 2.197536
• Log P: 2.197537
• 摩尔折射率: 85.091 cm^3
• 极化性: 31.867954 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds