2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase编号: 203998
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NC(C(=O)O)CC)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C
• InChI: InChI=1S/C18H21NO6/c1-5-12(17(21)22)19-15(20)8-11-10(3)16-13(24-4)6-9(2)7-14(16)25-18(11)23/h6-7,12H,5,8H2,1-4H3,(H,19,20)(H,21,22)
• InChIKey: JMJZMJKLHZDUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC传统名: 2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]butanoic acid

登记号

• PubChem SID: 164259908
• PubChem CID: 5180193

理论计算性质

• Acid pKa: 3.2240589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31028095
• LogD (pH = 7.4): -1.4967289
• Log P: 1.9443852
• 摩尔折射率: 89.7799 cm^3
• 极化性: 34.666782 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