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

• ChemBase编号: 688735
• 分子式: C11H17N5O2
• 平均质量: 251.28498
• 单一同位素质量: 251.13822481
• SMILES: c1(oc(nn1)CC)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNc1nnc(o1)CC
• InChI: InChI=1S/C11H17N5O2/c1-3-10-14-15-11(18-10)13-7-9-6-12-8-16(9)4-5-17-2/h6,8H,3-5,7H2,1-2H3,(H,13,15)
• InChIKey: ACIAXPUGNYODLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.833971
• LogD (pH = 7.4): -0.39448994
• Log P: -0.36198097
• 摩尔折射率: 69.1034 cm^3
• 极化性: 24.648012 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.31
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 7