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

• ChemBase编号: 206518
• 分子式: C16H16ClNO6
• 平均质量: 353.75434
• 单一同位素质量: 353.06661492
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2c1cc(Cl)c(c2)OC
• InChI: InChI=1S/C16H16ClNO6/c1-8-9-5-11(17)13(23-2)7-12(9)24-16(22)10(8)6-14(19)18-4-3-15(20)21/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: JXBGIIKDQFUWPW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262428
• PubChem CID: 1775830

理论计算性质

• Acid pKa: 3.7296999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5893788
• LogD (pH = 7.4): -2.112529
• Log P: 1.1807345
• 摩尔折射率: 85.225 cm^3
• 极化性: 33.03697 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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