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

• ChemBase编号: 818442
• 分子式: C21H15N5O
• 平均质量: 353.3767
• 单一同位素质量: 353.12766013
• SMILES: c1(n(Cc2nc(on2)c2ccccc2)ccn1)c1c2c(nccc2)ccc1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)Cn1ccnc1c1cccc2c1cccn2
• InChI: InChI=1S/C21H15N5O/c1-2-6-15(7-3-1)21-24-19(25-27-21)14-26-13-12-23-20(26)17-8-4-10-18-16(17)9-5-11-22-18/h1-13H,14H2
• InChIKey: IKMQJRCNQONFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}quinoline
• 别名: 5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-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): 3.785945
• LogD (pH = 7.4): 4.3111334
• Log P: 4.326422
• 摩尔折射率: 122.7734 cm^3
• 极化性: 40.812077 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.55
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4