3-{[5-(cyclohex-3-en-1-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine

• ChemBase编号: 636084
• 分子式: C14H15N3O
• 平均质量: 241.2884
• 单一同位素质量: 241.12151212
• SMILES: n1c(onc1Cc1cnccc1)C1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)c1onc(n1)Cc1cccnc1
• InChI: InChI=1S/C14H15N3O/c1-2-6-12(7-3-1)14-16-13(17-18-14)9-11-5-4-8-15-10-11/h1-2,4-5,8,10,12H,3,6-7,9H2
• InChIKey: MHVLHUMWYUTSJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6161025
• LogD (pH = 7.4): 2.7611647
• Log P: 2.7634661
• 摩尔折射率: 70.623 cm^3
• 极化性: 25.8913 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.15
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3