methyl (2S)-3-methyl-2-[(1-methyl-1H-indol-6-yl)formamido]butanoate

• ChemBase编号: 223643
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N(C(=O)c1cc2n(ccc2cc1)C)[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C16H20N2O3/c1-10(2)14(16(20)21-4)17-15(19)12-6-5-11-7-8-18(3)13(11)9-12/h5-10,14H,1-4H3,(H,17,19)/t14-/m0/s1
• InChIKey: XKNVIODIGBSTOW-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-[(1-methyl-1H-indol-6-yl)formamido]butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-[(1-methylindol-6-yl)formamido]butanoate

登记号

• PubChem SID: 164279553
• PubChem CID: 49652383

理论计算性质

• Acid pKa: 15.000952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.450137
• LogD (pH = 7.4): 2.4501371
• Log P: 2.4501371
• 摩尔折射率: 80.3595 cm^3
• 极化性: 31.93722 Å^3
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5
• 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