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

• ChemBase编号: 360351
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(n(Cc2nc(no2)CCc2ccccc2)ccn1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)Cn1ccnc1c1cccnc1
• InChI: InChI=1S/C19H17N5O/c1-2-5-15(6-3-1)8-9-17-22-18(25-23-17)14-24-12-11-21-19(24)16-7-4-10-20-13-16/h1-7,10-13H,8-9,14H2
• InChIKey: FLYRNJKGOIAVML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.855714
• LogD (pH = 7.4): 3.3097143
• Log P: 3.321456
• 摩尔折射率: 105.3572 cm^3
• 极化性: 36.095016 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.59
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6