2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamido]acetic acid

• ChemBase编号: 199407
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C16H17NO6/c1-9-11-4-3-10(18)7-13(11)23-16(22)12(9)5-6-14(19)17(2)8-15(20)21/h3-4,7,18H,5-6,8H2,1-2H3,(H,20,21)
• InChIKey: VFQUBTHNAUFREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamido]acetic acid
• IUPAC传统名: [3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamido]acetic acid

登记号

• PubChem SID: 164255317
• PubChem CID: 5417149

理论计算性质

• Acid pKa: 3.4690895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1616228
• LogD (pH = 7.4): -2.673729
• Log P: 0.86202776
• 摩尔折射率: 80.7362 cm^3
• 极化性: 31.01355 Å^3
• 极化表面积: 104.14 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