methyl (2S)-2-[(1-methyl-1H-indol-5-yl)formamido]-3-phenylpropanoate

• ChemBase编号: 223000
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)c1cc2c(n(cc2)C)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ccc2c(c1)ccn2C)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-22-11-10-15-13-16(8-9-18(15)22)19(23)21-17(20(24)25-2)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,21,23)/t17-/m0/s1
• InChIKey: BWHSEISKCIAFGJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(1-methyl-1H-indol-5-yl)formamido]-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-[(1-methylindol-5-yl)formamido]-3-phenylpropanoate

登记号

• PubChem SID: 164278910
• PubChem CID: 45490629

理论计算性质

• Acid pKa: 15.00022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2189682
• LogD (pH = 7.4): 3.2189682
• Log P: 3.2189682
• 摩尔折射率: 95.9829 cm^3
• 极化性: 37.853416 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