3-[4-(morpholin-4-ylmethyl)phenyl]-3-oxopropanenitrile

• ChemBase编号: 174825
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: C(=O)(c1ccc(cc1)CN1CCOCC1)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C14H16N2O2/c15-6-5-14(17)13-3-1-12(2-4-13)11-16-7-9-18-10-8-16/h1-4H,5,7-11H2
• InChIKey: AHCJOBZGEGPAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(morpholin-4-ylmethyl)phenyl]-3-oxopropanenitrile
• IUPAC传统名: 3-[4-(morpholin-4-ylmethyl)phenyl]-3-oxopropanenitrile
• 别名: 3-[4-(Morpholin-4-ylmethyl)phenyl]-3-oxopropanenitrile; 4-(4-Morpholinylmethyl)-β-oxo-benzenepropanenitrile; 3-[4-(Morpholinylmethyl)phenyl]-3-oxopropanenitrile

登记号

• CAS号: 494772-88-2
• PubChem SID: 164230735
• PubChem CID: 21914496

理论计算性质

• Acid pKa: 13.040256
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55437464
• LogD (pH = 7.4): 1.1854156
• Log P: 1.203967
• 摩尔折射率: 69.4014 cm^3
• 极化性: 26.43906 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetonitrile; Chloroform; Dichloromethane
• 外观: Light Brown Solid

详细说明

Toronto Research Chemicals - M723830

Intermediate in the preparation of ureido-carboxamido thiophenes as inhibitors of IKK2 kinase.