3-hydroxy-2-{[4-(morpholin-4-yl)-3-nitrophenyl]methyl}propanenitrile

• ChemBase编号: 84763
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: [N+](=O)(c1c(ccc(c1)CC(C#N)CO)N1CCOCC1)[O-]
• Canonical SMILES: OCC(Cc1ccc(c(c1)[N+](=O)[O-])N1CCOCC1)C#N
• InChI: InChI=1S/C14H17N3O4/c15-9-12(10-18)7-11-1-2-13(14(8-11)17(19)20)16-3-5-21-6-4-16/h1-2,8,12,18H,3-7,10H2
• InChIKey: FABPLLLJQVVAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-{[4-(morpholin-4-yl)-3-nitrophenyl]methyl}propanenitrile
• IUPAC传统名: 3-hydroxy-2-{[4-(morpholin-4-yl)-3-nitrophenyl]methyl}propanenitrile
• 别名: 3-hydroxy-2-(4-morpholino-3-nitrobenzyl)propanenitrile

登记号

• MDL号: MFCD01314246
• PubChem SID: 162071879
• PubChem CID: 2794905

理论计算性质

• Acid pKa: 14.733304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2052543
• LogD (pH = 7.4): 1.2052543
• Log P: 1.2052543
• 摩尔折射率: 78.1229 cm^3
• 极化性: 28.566235 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true