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

• ChemBase编号: 225308
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12ccn(c2cccc1C(=O)N[C@H](C(=O)OC)CC(C)C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cccc2c1ccn2C)CC(C)C
• InChI: InChI=1S/C17H22N2O3/c1-11(2)10-14(17(21)22-4)18-16(20)13-6-5-7-15-12(13)8-9-19(15)3/h5-9,11,14H,10H2,1-4H3,(H,18,20)/t14-/m0/s1
• InChIKey: CPZSYOZQTLNXIJ-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281218
• PubChem CID: 56763522

理论计算性质

• Acid pKa: 15.347186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.816752
• LogD (pH = 7.4): 2.816752
• Log P: 2.816752
• 摩尔折射率: 85.0375 cm^3
• 极化性: 33.781742 Å^3
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6
• 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