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

• ChemBase编号: 742645
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(n(ccn1)CCc1nc(no1)CC)c1nc2c(cc1)cccc2
• Canonical SMILES: CCc1noc(n1)CCn1ccnc1c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H17N5O/c1-2-16-21-17(24-22-16)9-11-23-12-10-19-18(23)15-8-7-13-5-3-4-6-14(13)20-15/h3-8,10,12H,2,9,11H2,1H3
• InChIKey: HOKIFILVXNECCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7078505
• LogD (pH = 7.4): 3.7099195
• Log P: 3.709946
• 摩尔折射率: 101.0668 cm^3
• 极化性: 35.86532 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: 2.17
• LOG S: -3.38
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5