3-[3-(4-methoxyphenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid

• ChemBase编号: 193065
• 分子式: C23H20O6
• 平均质量: 392.4013
• 单一同位素质量: 392.12598836
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c(c1C)CCC(=O)O
• InChI: InChI=1S/C23H20O6/c1-12-16(8-9-20(24)25)23(26)29-22-13(2)21-18(10-17(12)22)19(11-28-21)14-4-6-15(27-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)
• InChIKey: SHLLZCKYJGBICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methoxyphenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid
• IUPAC传统名: 3-[3-(4-methoxyphenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]propanoic acid

登记号

• PubChem SID: 164248975
• PubChem CID: 1792615

理论计算性质

• Acid pKa: 4.6466994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.299938
• LogD (pH = 7.4): 1.5224637
• Log P: 4.209299
• 摩尔折射率: 106.5368 cm^3
• 极化性: 43.17895 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 5
• 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