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

• ChemBase编号: 221023
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c12c(c(c(=O)oc2cc(c(C2=NNC(C2)c2cc(c(cc2)O)OC)c1O)C)C)C
• Canonical SMILES: COc1cc(ccc1O)C1NN=C(C1)c1c(C)cc2c(c1O)c(C)c(c(=O)o2)C
• InChI: InChI=1S/C22H22N2O5/c1-10-7-18-20(11(2)12(3)22(27)29-18)21(26)19(10)15-9-14(23-24-15)13-5-6-16(25)17(8-13)28-4/h5-8,14,23,25-26H,9H2,1-4H3
• InChIKey: UTKWCMYNMXQZJE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276933
• PubChem CID: 42648719

理论计算性质

• Acid pKa: 6.84462
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.427014
• LogD (pH = 7.4): 2.7951298
• Log P: 3.4470155
• 摩尔折射率: 119.3485 cm^3
• 极化性: 41.41565 Å^3
• 极化表面积: 100.38 Å^2
• 可自由旋转的化学键: 3
• 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