5-hydroxy-3,4,7-trimethyl-6-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)-2H-chromen-2-one

• ChemBase编号: 220896
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c12c(c(c(=O)oc2cc(c(C2=NNC(C2)c2ccccc2)c1O)C)C)C
• Canonical SMILES: Cc1cc2oc(=O)c(c(c2c(c1C1=NNC(C1)c1ccccc1)O)C)C
• InChI: InChI=1S/C21H20N2O3/c1-11-9-17-19(12(2)13(3)21(25)26-17)20(24)18(11)16-10-15(22-23-16)14-7-5-4-6-8-14/h4-9,15,22,24H,10H2,1-3H3
• InChIKey: UWQBFNZVNWTMNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3,4,7-trimethyl-6-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)-2H-chromen-2-one
• IUPAC传统名: 5-hydroxy-3,4,7-trimethyl-6-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)chromen-2-one

登记号

• PubChem SID: 164276806
• PubChem CID: 42648691

理论计算性质

• Acid pKa: 6.8451023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8874457
• LogD (pH = 7.4): 3.2576363
• Log P: 3.9082522
• 摩尔折射率: 110.9044 cm^3
• 极化性: 38.278893 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds