4-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase编号: 201774
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCCC(=O)O)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C22H29NO6/c1-3-4-5-6-8-18-15(2)17-11-10-16(13-19(17)29-22(18)27)28-14-20(24)23-12-7-9-21(25)26/h10-11,13H,3-9,12,14H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: WVDYYUMYGCKZSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257684
• PubChem CID: 3725847

理论计算性质

• Acid pKa: 3.8011067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7407241
• LogD (pH = 7.4): 0.17997678
• Log P: 3.4418507
• 摩尔折射率: 107.9984 cm^3
• 极化性: 42.06847 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 12
• 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