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

• ChemBase编号: 226047
• 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)Oc1c(NC(=O)C)cccn1)C
• Canonical SMILES: CC(=O)Nc1cccnc1Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H14N2O4/c1-10-8-16(21)23-15-9-12(5-6-13(10)15)22-17-14(19-11(2)20)4-3-7-18-17/h3-9H,1-2H3,(H,19,20)
• InChIKey: JXXCOESQVOZYSB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281957
• PubChem CID: 71692031

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.542797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1975055
• LogD (pH = 7.4): 2.1975067
• Log P: 2.197537
• 摩尔折射率: 85.091 cm^3
• 极化性: 31.86942 Å^3
• 极化表面积: 77.52 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds