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

• ChemBase编号: 197751
• 分子式: C22H18BrN3O4
• 平均质量: 468.30002
• 单一同位素质量: 467.04806807
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)Br)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccc(cc1)Br)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H18BrN3O4/c1-13-9-22(28)30-19-11-17(7-8-18(13)19)29-12-21(27)24-20-10-14(2)25-26(20)16-5-3-15(23)4-6-16/h3-11H,12H2,1-2H3,(H,24,27)
• InChIKey: CWAOQNJCYDJSFL-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-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164253661
• PubChem CID: 1751810

理论计算性质

• Acid pKa: 12.323054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9123392
• LogD (pH = 7.4): 3.9125922
• Log P: 3.9126005
• 摩尔折射率: 116.485 cm^3
• 极化性: 44.300003 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 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