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

• ChemBase编号: 122102
• 分子式: C21H15FO5
• 平均质量: 366.3392032
• 单一同位素质量: 366.0903518
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F
• InChI: InChI=1S/C21H15FO5/c1-11-14(6-7-20(23)24)21(25)27-19-9-18-16(8-15(11)19)17(10-26-18)12-2-4-13(22)5-3-12/h2-5,8-10H,6-7H2,1H3,(H,23,24)
• InChIKey: ZDZYMZOUYRPVDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216455
• PubChem CID: 666459

理论计算性质

• Acid pKa: 4.5445175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9962914
• LogD (pH = 7.4): 1.2236096
• Log P: 3.9962509
• 摩尔折射率: 95.2488 cm^3
• 极化性: 38.54837 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true