4-[({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]benzoic acid

• ChemBase编号: 187074
• 分子式: C22H20O5
• 平均质量: 364.3912
• 单一同位素质量: 364.13107374
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCc1ccc(C(=O)O)cc1)C
• Canonical SMILES: Cc1cc(OCc2ccc(cc2)C(=O)O)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C22H20O5/c1-13-10-18(26-12-14-6-8-15(9-7-14)21(23)24)20-16-4-2-3-5-17(16)22(25)27-19(20)11-13/h6-11H,2-5,12H2,1H3,(H,23,24)
• InChIKey: DIQWHKHXYFHASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]benzoic acid
• IUPAC传统名: 4-[({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]benzoic acid

登记号

• PubChem SID: 164242984
• PubChem CID: 4309808

理论计算性质

• Acid pKa: 4.0630126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.192436
• LogD (pH = 7.4): 1.5197022
• Log P: 4.6415224
• 摩尔折射率: 100.9607 cm^3
• 极化性: 38.53629 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: Derivatives & analogs of Natural Compounds