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

• ChemBase编号: 193539
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCC(=O)O)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C21H27NO6/c1-3-4-5-6-7-17-14(2)16-9-8-15(12-18(16)28-21(17)26)27-13-19(23)22-11-10-20(24)25/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: PSKLWCDKWPBJGR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249449
• PubChem CID: 1796196

理论计算性质

• 极化性: 40.234184 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
• Acid pKa: 3.6532853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3092612
• LogD (pH = 7.4): -0.1705046
• Log P: 3.1531897
• 摩尔折射率: 103.2434 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds