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

• ChemBase编号: 221165
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c12c(c(c(=O)oc2cc(c(C2=NNC(C2)c2ccc(cc2)OC)c1O)C)C)C
• Canonical SMILES: COc1ccc(cc1)C1NN=C(C1)c1c(C)cc2c(c1O)c(C)c(c(=O)o2)C
• InChI: InChI=1S/C22H22N2O4/c1-11-9-18-20(12(2)13(3)22(26)28-18)21(25)19(11)17-10-16(23-24-17)14-5-7-15(27-4)8-6-14/h5-9,16,23,25H,10H2,1-4H3
• InChIKey: PVHLEDPJIDIXJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277075
• PubChem CID: 42648738

理论计算性质

• Acid pKa: 6.8450375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7302208
• LogD (pH = 7.4): 3.0999768
• Log P: 3.7505808
• 摩尔折射率: 117.3676 cm^3
• 极化性: 40.7973 Å^3
• 极化表面积: 80.15 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