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

• ChemBase编号: 204223
• 分子式: C23H29NO8
• 平均质量: 447.47826
• 单一同位素质量: 447.18931689
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@@H](CC(=O)O)C(=O)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C23H29NO8/c1-4-5-6-7-8-16-13(2)15-9-10-18(14(3)21(15)32-23(16)30)31-12-19(25)24-17(22(28)29)11-20(26)27/h9-10,17H,4-8,11-12H2,1-3H3,(H,24,25)(H,26,27)(H,28,29)/t17-/m0/s1
• InChIKey: DEQQLBLPCLYGMH-KRWDZBQOSA-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}butanedioic acid
• IUPAC传统名: (2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}butanedioic acid

登记号

• PubChem SID: 164260133
• PubChem CID: 16401089

理论计算性质

• Acid pKa: 3.1098988
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.2603125
• LogD (pH = 7.4): -2.6158395
• Log P: 3.3565505
• 摩尔折射率: 114.1145 cm^3
• 极化性: 44.428677 Å^3
• 极化表面积: 139.23 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