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

• ChemBase编号: 753403
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n1c(noc1CCn1c(ncc1)c1ccncc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)CCn1ccnc1c1ccncc1
• InChI: InChI=1S/C19H17N5O/c1-2-4-15(5-3-1)14-17-22-18(25-23-17)8-12-24-13-11-21-19(24)16-6-9-20-10-7-16/h1-7,9-11,13H,8,12,14H2
• InChIKey: LIMJBNMGSVMMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 4-{1-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]imidazol-2-yl}pyridine
• 别名: 4-{1-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-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): 2.4927216
• LogD (pH = 7.4): 3.0729241
• Log P: 3.0919971
• 摩尔折射率: 105.4556 cm^3
• 极化性: 36.08786 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: 1.88
• LOG S: -3.22
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6