4-{1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 673887
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: c1(n(ccn1)CCc1nc(no1)c1ccccc1)c1c2c(ncc1)cccc2
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CCn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C22H17N5O/c1-2-6-16(7-3-1)21-25-20(28-26-21)11-14-27-15-13-24-22(27)18-10-12-23-19-9-5-4-8-17(18)19/h1-10,12-13,15H,11,14H2
• InChIKey: MSJJAHNZNYEOAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.973104
• LogD (pH = 7.4): 4.5011992
• Log P: 4.5172024
• 摩尔折射率: 127.5986 cm^3
• 极化性: 42.57735 Å^3
• 极化表面积: 69.63 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: 3.97
• LOG S: -5.27
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5