4-{[(2-fluorophenyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 205602
• 分子式: C17H14FNO3
• 平均质量: 299.2963632
• 单一同位素质量: 299.09577153
• SMILES: c12c(c(cc(=O)o1)CNc1c(F)cccc1)cc(c(c2)C)O
• Canonical SMILES: O=c1cc(CNc2ccccc2F)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C17H14FNO3/c1-10-6-16-12(8-15(10)20)11(7-17(21)22-16)9-19-14-5-3-2-4-13(14)18/h2-8,19-20H,9H2,1H3
• InChIKey: JMDVYMMNBDRTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-fluorophenyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{[(2-fluorophenyl)amino]methyl}-6-hydroxy-7-methylchromen-2-one

登记号

• PubChem SID: 164261512
• PubChem CID: 1773765

理论计算性质

• Acid pKa: 9.710952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1185718
• LogD (pH = 7.4): 3.11703
• Log P: 3.119142
• 摩尔折射率: 82.8343 cm^3
• 极化性: 30.320532 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 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