4-({[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxo-4H-chromen-8-yl]methyl}amino)butanoic acid

• ChemBase编号: 184329
• 分子式: C21H20FNO5
• 平均质量: 385.3856032
• 单一同位素质量: 385.13255097
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)F)ccc(c2CNCCCC(=O)O)O
• Canonical SMILES: OC(=O)CCCNCc1c(O)ccc2c1oc(C)c(c2=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FNO5/c1-12-19(13-4-6-14(22)7-5-13)20(27)15-8-9-17(24)16(21(15)28-12)11-23-10-2-3-18(25)26/h4-9,23-24H,2-3,10-11H2,1H3,(H,25,26)
• InChIKey: GVVAINFSXNMLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxo-4H-chromen-8-yl]methyl}amino)butanoic acid
• IUPAC传统名: 4-({[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl}amino)butanoic acid

登记号

• PubChem SID: 164240239
• PubChem CID: 6040590

理论计算性质

• Acid pKa: 3.282028
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.071534514
• LogD (pH = 7.4): -1.377675
• Log P: 0.50758576
• 摩尔折射率: 102.5436 cm^3
• 极化性: 38.65977 Å^3
• 极化表面积: 95.86 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: Rare Derivatives of Natural Compounds