4-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase编号: 180829
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)NCCCC(=O)O)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-3-12-8-13-11(2)7-18(23)25-15(13)9-14(12)24-10-16(20)19-6-4-5-17(21)22/h7-9H,3-6,10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: COKCQQKSOGRBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC传统名: 4-{2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}butanoic acid

登记号

• PubChem SID: 164236739
• PubChem CID: 1747653

理论计算性质

• Acid pKa: 3.8096344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08855618
• LogD (pH = 7.4): -1.4764847
• Log P: 1.781447
• 摩尔折射率: 90.2785 cm^3
• 极化性: 34.66433 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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