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

• ChemBase编号: 204275
• 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)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCCC(=O)O
• InChI: InChI=1S/C16H16ClNO6/c1-8-9-5-11(17)12(19)7-13(9)24-16(23)10(8)6-14(20)18-4-2-3-15(21)22/h5,7,19H,2-4,6H2,1H3,(H,18,20)(H,21,22)
• InChIKey: FGZQNHTYQBQYKR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260185
• PubChem CID: 5920457

理论计算性质

• Log P: 1.3235017
• 摩尔折射率: 85.4977 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: 6
• 里宾斯基五规则: true
• Acid pKa: 3.835749
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.41864297
• LogD (pH = 7.4): -3.0881307

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds