2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 224747
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C17H17N3O4/c1-10-13-5-4-12(23-3)6-15(13)24-17(22)14(10)7-16(21)19-11-8-18-20(2)9-11/h4-6,8-9H,7H2,1-3H3,(H,19,21)
• InChIKey: SCYGYNRISUMNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1-methylpyrazol-4-yl)acetamide

登记号

• PubChem SID: 164280657
• PubChem CID: 52905269

理论计算性质

• Acid pKa: 10.841555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3070982
• LogD (pH = 7.4): 1.3069661
• Log P: 1.3071223
• 摩尔折射率: 100.098 cm^3
• 极化性: 33.141365 Å^3
• 极化表面积: 82.45 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