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

• ChemBase编号: 207225
• 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)O)C)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCCC(=O)O
• InChI: InChI=1S/C17H18ClNO6/c1-9-10(4-5-15(21)19-6-2-3-16(22)23)17(24)25-14-8-13(20)12(18)7-11(9)14/h7-8,20H,2-6H2,1H3,(H,19,21)(H,22,23)
• InChIKey: DDBWUJFCVDXISI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263135
• PubChem CID: 6105782

理论计算性质

• Acid pKa: 4.375086
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5444053
• LogD (pH = 7.4): -2.2937422
• Log P: 1.7680703
• 摩尔折射率: 90.0987 cm^3
• 极化性: 34.79144 Å^3
• 极化表面积: 112.93 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