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

• ChemBase编号: 316130
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(n(Cc2nc(on2)CC)ccn1)c1nc2c(cc1)cccc2
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H15N5O/c1-2-16-20-15(21-23-16)11-22-10-9-18-17(22)14-8-7-12-5-3-4-6-13(12)19-14/h3-10H,2,11H2,1H3
• InChIKey: DCCHWHZOAKETKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 2-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}quinoline
• 别名: 2-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-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): 3.5173206
• LogD (pH = 7.4): 3.5191422
• Log P: 3.5191655
• 摩尔折射率: 96.3674 cm^3
• 极化性: 34.10079 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.13
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4