2-[5-(2H-1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 221230
• 分子式: C24H22N2O5
• 平均质量: 418.44188
• 单一同位素质量: 418.15287181
• SMILES: c12c3c(c(=O)oc2cc(c(C2=NNC(C2)c2cc4c(OCO4)cc2)c1O)C)CCCC3
• Canonical SMILES: Cc1cc2oc(=O)c3c(c2c(c1C1=NNC(C1)c1ccc2c(c1)OCO2)O)CCCC3
• InChI: InChI=1S/C24H22N2O5/c1-12-8-20-22(14-4-2-3-5-15(14)24(28)31-20)23(27)21(12)17-10-16(25-26-17)13-6-7-18-19(9-13)30-11-29-18/h6-9,16,25,27H,2-5,10-11H2,1H3
• InChIKey: JCHCHMVVCHQLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2H-1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 2-[5-(2H-1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164277140
• PubChem CID: 42648756

理论计算性质

• Acid pKa: 6.82872
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.936312
• LogD (pH = 7.4): 3.2939985
• Log P: 3.956897
• 摩尔折射率: 124.0711 cm^3
• 极化性: 43.712868 Å^3
• 极化表面积: 89.38 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: Derivatives & analogs of Natural Compounds