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

• ChemBase编号: 198129
• 分子式: C28H23N3O5
• 平均质量: 481.49932
• 单一同位素质量: 481.16377085
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: O=c1oc2cc(OCC(=O)Nc3c(=O)n(n(c3C)C)c3ccccc3)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C28H23N3O5/c1-18-27(28(34)31(30(18)2)20-11-7-4-8-12-20)29-25(32)17-35-21-13-14-22-23(19-9-5-3-6-10-19)16-26(33)36-24(22)15-21/h3-16H,17H2,1-2H3,(H,29,32)
• InChIKey: DASKZVKNSQYKSV-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-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164254039
• PubChem CID: 1752503

理论计算性质

• Acid pKa: 12.193822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.914029
• LogD (pH = 7.4): 2.914023
• Log P: 2.9140291
• 摩尔折射率: 144.4909 cm^3
• 极化性: 51.015903 Å^3
• 极化表面积: 88.18 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