2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 211904
• 分子式: C18H16N2O4
• 平均质量: 324.33064
• 单一同位素质量: 324.111007
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCc1ccncc1
• InChI: InChI=1S/C18H16N2O4/c1-11-14-3-2-13(21)8-16(14)24-18(23)15(11)9-17(22)20-10-12-4-6-19-7-5-12/h2-8,21H,9-10H2,1H3,(H,20,22)
• InChIKey: SHCPSRRKGBJFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164267814
• PubChem CID: 6217354

理论计算性质

• Acid pKa: 7.767584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.110585
• LogD (pH = 7.4): 1.066904
• Log P: 1.2226005
• 摩尔折射率: 87.6096 cm^3
• 极化性: 33.583405 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4
• 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