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

• ChemBase编号: 400428
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n1c(noc1Cn1c(ncc1)C(c1ccccc1)C)c1cnccc1
• Canonical SMILES: CC(c1nccn1Cc1onc(n1)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-14(15-6-3-2-4-7-15)19-21-10-11-24(19)13-17-22-18(23-25-17)16-8-5-9-20-12-16/h2-12,14H,13H2,1H3
• InChIKey: BTMBFXZSOPWNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{[2-(1-phenylethyl)imidazol-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}-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): 2.509833
• LogD (pH = 7.4): 3.362016
• Log P: 3.4378784
• 摩尔折射率: 105.4565 cm^3
• 极化性: 36.18497 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: 3.18
• LOG S: -4.33
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5