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

• ChemBase编号: 206388
• 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)NCCCC(=O)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-10-7-13(24-3)17-11(2)12(18(23)25-14(17)8-10)9-15(20)19-6-4-5-16(21)22/h7-8H,4-6,9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: BVTSXPZENLCAJQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262298
• PubChem CID: 1807604

理论计算性质

• Acid pKa: 3.809505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31424537
• LogD (pH = 7.4): -1.8792202
• Log P: 1.3787724
• 摩尔折射率: 90.2164 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: 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