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

• ChemBase编号: 197464
• 分子式: C24H33NO6
• 平均质量: 431.52192
• 单一同位素质量: 431.23078778
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC(C(=O)O)CCCC)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NC(C(=O)O)CCCC
• InChI: InChI=1S/C24H33NO6/c1-4-6-8-9-10-19-16(3)18-13-12-17(14-21(18)31-24(19)29)30-15-22(26)25-20(23(27)28)11-7-5-2/h12-14,20H,4-11,15H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: CPRSRMRUJNBZRN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253374
• PubChem CID: 3754477

理论计算性质

• Acid pKa: 3.4198394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8280103
• LogD (pH = 7.4): 1.498785
• Log P: 4.8966007
• 摩尔折射率: 116.7639 cm^3
• 极化性: 45.739685 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 13
• 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