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

• ChemBase编号: 204054
• 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)O)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C16H16ClNO6/c1-3-11(15(21)22)18-14(20)5-9-7(2)8-4-10(17)12(19)6-13(8)24-16(9)23/h4,6,11,19H,3,5H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: TWMYLEWXZNZDAE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259964
• PubChem CID: 5938399

理论计算性质

• Acid pKa: 3.2660716
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4016559
• LogD (pH = 7.4): -2.7107644
• Log P: 1.8891144
• 摩尔折射率: 85.0612 cm^3
• 极化性: 32.969395 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