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

• ChemBase编号: 629004
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(on1)CCn1c(ncc1)C1CCCCC1)c1ncccc1
• Canonical SMILES: C1CCC(CC1)c1nccn1CCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H21N5O/c1-2-6-14(7-3-1)18-20-11-13-23(18)12-9-16-21-17(22-24-16)15-8-4-5-10-19-15/h4-5,8,10-11,13-14H,1-3,6-7,9,12H2
• InChIKey: XMDQMCBZGDKMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-cyclohexyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[2-(2-cyclohexylimidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-{5-[2-(2-cyclohexyl-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): 2.6132212
• LogD (pH = 7.4): 3.5034087
• Log P: 3.6489077
• 摩尔折射率: 101.6897 cm^3
• 极化性: 35.004204 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: 2.81
• LOG S: -3.96
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5