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

• ChemBase编号: 196414
• 分子式: C28H23N3O4
• 平均质量: 465.49992
• 单一同位素质量: 465.16885623
• SMILES: c1(n(nc(c1)C)c1cc(ccc1)C)NC(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1c1cccc(c1)C)C)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C28H23N3O4/c1-18-7-6-10-21(13-18)31-26(14-19(2)30-31)29-27(32)17-34-22-11-12-23-24(20-8-4-3-5-9-20)16-28(33)35-25(23)15-22/h3-16H,17H2,1-2H3,(H,29,32)
• InChIKey: XVMQWHKQXSLAGP-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-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164252324
• PubChem CID: 1800814

理论计算性质

• Acid pKa: 12.323031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.790812
• LogD (pH = 7.4): 4.7910647
• Log P: 4.7910733
• 摩尔折射率: 143.1741 cm^3
• 极化性: 51.03682 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds