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

• ChemBase编号: 220576
• 分子式: C23H20N2O5
• 平均质量: 404.4153
• 单一同位素质量: 404.13722175
• SMILES: c12c3c(c(=O)oc2cc(c(C2=NNC(C2)c2cc4c(OCO4)cc2)c1O)C)CCC3
• Canonical SMILES: Cc1cc2oc(=O)c3c(c2c(c1C1=NNC(C1)c1ccc2c(c1)OCO2)O)CCC3
• InChI: InChI=1S/C23H20N2O5/c1-11-7-19-21(13-3-2-4-14(13)23(27)30-19)22(26)20(11)16-9-15(24-25-16)12-5-6-17-18(8-12)29-10-28-17/h5-8,15,24,26H,2-4,9-10H2,1H3
• InChIKey: QUVABAIZQJMEOE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276486
• PubChem CID: 42648618

理论计算性质

• Acid pKa: 6.8286557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4918427
• LogD (pH = 7.4): 2.849395
• Log P: 3.5123284
• 摩尔折射率: 119.4701 cm^3
• 极化性: 41.875847 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