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

• ChemBase编号: 195669
• 分子式: C23H21N3O5
• 平均质量: 419.42994
• 单一同位素质量: 419.14812079
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H21N3O5/c1-14-11-21(28)31-19-12-17(9-10-18(14)19)30-13-20(27)24-22-15(2)25(3)26(23(22)29)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,24,27)
• InChIKey: PYRBXOFNESCWOX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251579
• PubChem CID: 1799126

理论计算性质

• Acid pKa: 12.193822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.780225
• LogD (pH = 7.4): 1.780219
• Log P: 1.7802252
• 摩尔折射率: 115.2202 cm^3
• 极化性: 43.2929 Å^3
• 极化表面积: 88.18 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