2-(1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide

• ChemBase编号: 110078
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: CN(C)C(=O)C(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C(=O)c1c[nH]c2c1cccc2)N(C)C
• InChI: InChI=1S/C12H12N2O2/c1-14(2)12(16)11(15)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,1-2H3
• InChIKey: FIUGYEVWNQNDDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
• 别名: 3-INDOLYLGLYOXYLDIMETHYLAMIDE

登记号

• PubChem SID: 162106331
• PubChem CID: 34471

理论计算性质

• Acid pKa: 12.307936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.229659
• LogD (pH = 7.4): 1.2296538
• Log P: 1.229659
• 摩尔折射率: 60.9578 cm^3
• 极化性: 24.162365 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05213662

MP Biomedicals Rare Chemical collection