methyl (2S)-3-methyl-2-[(1-methyl-1H-indol-4-yl)formamido]butanoate

• ChemBase编号: 226822
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C(=O)(N[C@H](C(=O)OC)C(C)C)c1c2ccn(c2ccc1)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C16H20N2O3/c1-10(2)14(16(20)21-4)17-15(19)12-6-5-7-13-11(12)8-9-18(13)3/h5-10,14H,1-4H3,(H,17,19)/t14-/m0/s1
• InChIKey: QCZXSLLIYZEIEV-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-[(1-methyl-1H-indol-4-yl)formamido]butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-[(1-methylindol-4-yl)formamido]butanoate

登记号

• PubChem SID: 164282732
• PubChem CID: 71753972

理论计算性质

• Acid pKa: 15.343911
• 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: 31.939486 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