4-[({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)methyl]benzoic acid

• ChemBase编号: 186973
• 分子式: C21H18O5
• 平均质量: 350.36462
• 单一同位素质量: 350.11542368
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCc1ccc(C(=O)O)cc1)C
• Canonical SMILES: Cc1cc(OCc2ccc(cc2)C(=O)O)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H18O5/c1-12-9-17(25-11-13-5-7-14(8-6-13)20(22)23)19-15-3-2-4-16(15)21(24)26-18(19)10-12/h5-10H,2-4,11H2,1H3,(H,22,23)
• InChIKey: NAYZPNUIOBPTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)methyl]benzoic acid
• IUPAC传统名: 4-[({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)methyl]benzoic acid

登记号

• PubChem SID: 164242883
• PubChem CID: 1583754

理论计算性质

• Acid pKa: 4.0630126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7478673
• LogD (pH = 7.4): 1.0751336
• Log P: 4.196954
• 摩尔折射率: 96.3597 cm^3
• 极化性: 36.698063 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 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