3-methyl-N-(1-methyl-1H-pyrazol-4-yl)-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 225887
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)Nc1cn(nc1)C)C)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C21H17N3O3/c1-13-18(25)16-9-6-10-17(21(26)23-15-11-22-24(2)12-15)20(16)27-19(13)14-7-4-3-5-8-14/h3-12H,1-2H3,(H,23,26)
• InChIKey: VSWATQVCXQMWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-methyl-1H-pyrazol-4-yl)-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: 3-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164281797
• PubChem CID: 51114238

理论计算性质

• Acid pKa: 11.327849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8826575
• LogD (pH = 7.4): 2.882631
• Log P: 2.8826804
• 摩尔折射率: 115.7652 cm^3
• 极化性: 38.288017 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3
• 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