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

• ChemBase编号: 205115
• 分子式: C17H18ClNO6
• 平均质量: 367.78092
• 单一同位素质量: 367.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NCCCC(=O)O
• InChI: InChI=1S/C17H18ClNO6/c1-9-10-6-12(18)14(24-2)8-13(10)25-17(23)11(9)7-15(20)19-5-3-4-16(21)22/h6,8H,3-5,7H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: FAWKUWLVMIQHNZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261025
• PubChem CID: 1771971

理论计算性质

• Acid pKa: 3.8365169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19754103
• LogD (pH = 7.4): -1.7758363
• Log P: 1.4693958
• 摩尔折射率: 89.98 cm^3
• 极化性: 34.859303 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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