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

• ChemBase编号: 496904
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(c(n(c1)CCc1nc(no1)c1cnccc1)C(CC)C)c1ccccc1
• Canonical SMILES: CCC(c1n(CCc2onc(n2)c2cccnc2)cnc1c1ccccc1)C
• InChI: InChI=1S/C22H23N5O/c1-3-16(2)21-20(17-8-5-4-6-9-17)24-15-27(21)13-11-19-25-22(26-28-19)18-10-7-12-23-14-18/h4-10,12,14-16H,3,11,13H2,1-2H3
• InChIKey: AHQAYBPFTGJWPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9150562
• LogD (pH = 7.4): 4.5219035
• Log P: 4.542955
• 摩尔折射率: 119.9293 cm^3
• 极化性: 43.012493 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.85
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7