2-(5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)benzonitrile

• ChemBase编号: 396342
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c1(n(Cc2nc(on2)CC)ccn1)c1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C19H15N5O2/c1-2-18-22-17(23-26-18)12-24-10-9-21-19(24)16-8-7-15(25-16)14-6-4-3-5-13(14)11-20/h3-10H,2,12H2,1H3
• InChIKey: RRLKRPCYZWZBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}furan-2-yl)benzonitrile
• 别名: 2-(5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3368325
• LogD (pH = 7.4): 3.4184637
• Log P: 3.4196277
• 摩尔折射率: 105.9443 cm^3
• 极化性: 37.13683 Å^3
• 极化表面积: 93.67 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.42
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 5