2-(5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 661196
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(noc(c1)C)C1N(Cc2oc(cc2)c2c(C#N)cccc2)CCCC1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C21H21N3O2/c1-15-12-19(23-26-15)20-8-4-5-11-24(20)14-17-9-10-21(25-17)18-7-3-2-6-16(18)13-22/h2-3,6-7,9-10,12,20H,4-5,8,11,14H2,1H3
• InChIKey: FXCTXJIOBNLEIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.83
• LOG S: -3.41
• 极化表面积: 66.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.092401
• LogD (pH = 7.4): 3.603249
• Log P: 3.830586
• 摩尔折射率: 100.2963 cm^3
• 极化性: 39.167175 Å^3
• 极化表面积: 66.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0