2-(5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indol-3-yl)acetonitrile

• ChemBase编号: 166213
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: c1cc(cc2c1[nH]cc2CC#N)C[C@H]1COC(=O)N1
• Canonical SMILES: N#CCc1c[nH]c2c1cc(cc2)C[C@H]1COC(=O)N1
• InChI: InChI=1S/C14H13N3O2/c15-4-3-10-7-16-13-2-1-9(6-12(10)13)5-11-8-19-14(18)17-11/h1-2,6-7,11,16H,3,5,8H2,(H,17,18)/t11-/m0/s1
• InChIKey: IFMUGPRJKZZWIJ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indol-3-yl)acetonitrile
• IUPAC传统名: 2-(5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indol-3-yl)acetonitrile
• 别名: 5-[[(4S)-2-Oxo-4-oxazolidinyl]methyl]-1H-indole-3-acetonitrile; 3-Des[2-(Dimethylamino)ethyl] Zolmitriptan Acetonitrile

登记号

• PubChem SID: 162260346
• PubChem CID: 53913615

理论计算性质

• Acid pKa: 12.105663
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5085144
• LogD (pH = 7.4): 1.5085069
• Log P: 1.5085145
• 摩尔折射率: 69.4284 cm^3
• 极化性: 27.584095 Å^3
• 极化表面积: 77.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloroemethane/Methanol Solution
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - D289085

Zolmitriptan (Z639000) derivative.