3-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase编号: 204989
• 分子式: C15H14ClNO6
• 平均质量: 339.72776
• 单一同位素质量: 339.05096485
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCC(=O)O
• InChI: InChI=1S/C15H14ClNO6/c1-7-8-4-10(16)11(18)6-12(8)23-15(22)9(7)5-13(19)17-3-2-14(20)21/h4,6,18H,2-3,5H2,1H3,(H,17,19)(H,20,21)
• InChIKey: MOZIUVCLVYYYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]propanoic acid

登记号

• PubChem SID: 164260899
• PubChem CID: 5816924

理论计算性质

• Acid pKa: 3.7301867
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8096487
• LogD (pH = 7.4): -3.424526
• Log P: 1.0348405
• 摩尔折射率: 80.7427 cm^3
• 极化性: 31.14972 Å^3
• 极化表面积: 112.93 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