2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}-2-methoxyphenoxy)acetic acid

• ChemBase编号: 218881
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(OCC(=O)O)cc1)OC
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(c(c1)OC)OCC(=O)O
• InChI: InChI=1S/C22H22O7/c1-5-27-19-10-15(8-16(23)21-12(2)29-13(3)22(19)21)14-6-7-17(18(9-14)26-4)28-11-20(24)25/h6-10H,5,11H2,1-4H3,(H,24,25)
• InChIKey: FDPHTEVVLANUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}-2-methoxyphenoxy)acetic acid
• IUPAC传统名: 4-{4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]furan-6-yl}-2-methoxyphenoxyacetic acid

登记号

• PubChem SID: 164274791
• PubChem CID: 16408823

理论计算性质

• Acid pKa: 3.4582155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3464834
• LogD (pH = 7.4): -1.0091575
• Log P: 2.3782911
• 摩尔折射率: 108.7305 cm^3
• 极化性: 40.32529 Å^3
• 极化表面积: 95.2 Å^2
• 可自由旋转的化学键: 7
• 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