2-cyano-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide

• ChemBase编号: 652364
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: N1(c2ccc(CNC(=O)CC#N)cc2)CCOCC1
• Canonical SMILES: N#CCC(=O)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C14H17N3O2/c15-6-5-14(18)16-11-12-1-3-13(4-2-12)17-7-9-19-10-8-17/h1-4H,5,7-11H2,(H,16,18)
• InChIKey: OMAFZUNAUJWSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-cyano-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide
• 别名: 2-cyano-N-[4-(4-morpholinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.469889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7570933
• LogD (pH = 7.4): 0.72229683
• Log P: 0.7575816
• 摩尔折射率: 72.8017 cm^3
• 极化性: 27.223593 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.73
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 4