N-[1-(4-bromophenyl)-3-methyl-1H-pyrazol-5-yl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 195387
• 分子式: C27H20BrN3O4
• 平均质量: 530.3694
• 单一同位素质量: 529.06371814
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)Br)NC(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccc(cc1)Br)C)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H20BrN3O4/c1-17-13-25(31(30-17)20-9-7-19(28)8-10-20)29-26(32)16-34-21-11-12-22-23(18-5-3-2-4-6-18)15-27(33)35-24(22)14-21/h2-15H,16H2,1H3,(H,29,32)
• InChIKey: JLSGAGOCXYPSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-bromophenyl)-3-methyl-1H-pyrazol-5-yl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164251297
• PubChem CID: 1748857

理论计算性质

• Acid pKa: 12.323054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.046143
• LogD (pH = 7.4): 5.0463963
• Log P: 5.0464044
• 摩尔折射率: 145.7557 cm^3
• 极化性: 51.983906 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds