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

• ChemBase编号: 198311
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: c1(n(nc(c1)C)c1cc(ccc1)C)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(Nc1cc(nn1c1cccc(c1)C)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H21N3O4/c1-14-5-4-6-17(9-14)26-21(11-16(3)25-26)24-22(27)13-29-18-7-8-19-15(2)10-23(28)30-20(19)12-18/h4-12H,13H2,1-3H3,(H,24,27)
• InChIKey: VMBSTRZWUKRAML-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254221
• PubChem CID: 1802073

理论计算性质

• Acid pKa: 12.323031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.657008
• LogD (pH = 7.4): 3.657261
• Log P: 3.6572692
• 摩尔折射率: 113.9034 cm^3
• 极化性: 43.29241 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