4-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoic acid

• ChemBase编号: 199544
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NCCCC(=O)O)C)cc2)C)C
• Canonical SMILES: OC(=O)CCCNC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C18H21NO6/c1-10-11(2)18(23)25-15-9-13(6-7-14(10)15)24-12(3)17(22)19-8-4-5-16(20)21/h6-7,9,12H,4-5,8H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: HSMWYUIMHNQKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoic acid
• IUPAC传统名: 4-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}butanoic acid

登记号

• PubChem SID: 164255454
• PubChem CID: 4266037

理论计算性质

• Acid pKa: 3.9191937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20057112
• LogD (pH = 7.4): -1.4157976
• Log P: 1.7877717
• 摩尔折射率: 89.4873 cm^3
• 极化性: 34.737865 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