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

• ChemBase编号: 200223
• 分子式: C24H33NO6
• 平均质量: 431.52192
• 单一同位素质量: 431.23078778
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H33NO6/c1-6-7-8-9-10-18-15(4)17-11-12-19(16(5)22(17)31-24(18)29)30-13-20(26)25-21(14(2)3)23(27)28/h11-12,14,21H,6-10,13H2,1-5H3,(H,25,26)(H,27,28)/t21-/m0/s1
• InChIKey: LTJVSVOSLYDRMO-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256133
• PubChem CID: 1757177

理论计算性质

• Acid pKa: 3.4603527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8561008
• LogD (pH = 7.4): 1.4990052
• Log P: 4.8858576
• 摩尔折射率: 117.0747 cm^3
• 极化性: 45.666386 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