N-(4-bromophenyl)-6-methoxy-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 310772
• 分子式: C17H12BrNO4
• 平均质量: 374.18548
• 单一同位素质量: 372.99496987
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)C(=O)Nc1ccc(Br)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)C(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C17H12BrNO4/c1-22-13-6-7-15-10(8-13)9-14(17(21)23-15)16(20)19-12-4-2-11(18)3-5-12/h2-9H,1H3,(H,19,20)
• InChIKey: AUCNTMPMUPOSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-bromophenyl)-6-methoxy-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-(4-bromophenyl)-6-methoxy-2-oxochromene-3-carboxamide
• 别名: N-(4-bromophenyl)-6-methoxy-2-oxo-2H-chromene-3-carboxamide

登记号

• CAS号: 314272-99-6
• MDL号: MFCD00966761

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.415986
• LogD (pH = 7.4): 3.415985
• Log P: 3.415986
• 摩尔折射率: 89.9862 cm^3
• 极化性: 33.67473 Å^3
• 极化表面积: 64.63 Å^2