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

• ChemBase编号: 226150
• 分子式: C20H15N3O3
• 平均质量: 345.3514
• 单一同位素质量: 345.11134136
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)Nc1ncc[nH]1)C)c1ccccc1
• Canonical SMILES: O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)Nc1ncc[nH]1
• InChI: InChI=1S/C20H15N3O3/c1-12-16(24)14-8-5-9-15(19(25)23-20-21-10-11-22-20)18(14)26-17(12)13-6-3-2-4-7-13/h2-11H,1H3,(H2,21,22,23,25)
• InChIKey: SJRSIUVLTAGQFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282060
• PubChem CID: 71692122

理论计算性质

• Acid pKa: 10.374765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0147917
• LogD (pH = 7.4): 3.020083
• Log P: 3.0206003
• 摩尔折射率: 99.2899 cm^3
• 极化性: 36.538387 Å^3
• 极化表面积: 84.08 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