3-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 198613
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCC(=O)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C22H29NO6/c1-4-5-6-7-8-17-14(2)16-9-10-18(15(3)21(16)29-22(17)27)28-13-19(24)23-12-11-20(25)26/h9-10H,4-8,11-13H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: NISJYFXYLUHDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC传统名: 3-{2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164254523
• PubChem CID: 1752951

理论计算性质

• Acid pKa: 3.609557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7804731
• LogD (pH = 7.4): 0.3269303
• Log P: 3.666611
• 摩尔折射率: 108.2846 cm^3
• 极化性: 41.99562 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 11
• 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