2-[5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 519110
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c(onc1C)C)CN(Cc1oc(cc1)c1c(C#N)cccc1)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H19N3O2/c1-13-18(14(2)24-21-13)12-22(3)11-16-8-9-19(23-16)17-7-5-4-6-15(17)10-20/h4-9H,11-12H2,1-3H3
• InChIKey: NNYYHSIUDNKLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)furan-2-yl]benzonitrile
• 别名: 2-(5-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82148755
• LogD (pH = 7.4): 2.4610405
• Log P: 2.818162
• 摩尔折射率: 93.5227 cm^3
• 极化性: 36.130753 Å^3
• 极化表面积: 66.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.32
• 极化表面积: 66.2 Å^2
• 可自由旋转的化学键: 5