{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine

• ChemBase编号: 393431
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c12n(nc(s1)C)cc(n2)CCNCc1nc(no1)c1occc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C14H14N6O2S/c1-9-18-20-8-10(16-14(20)23-9)4-5-15-7-12-17-13(19-22-12)11-3-2-6-21-11/h2-3,6,8,15H,4-5,7H2,1H3
• InChIKey: FJWOWYPXBDZWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• 别名: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17313716
• LogD (pH = 7.4): 1.7160742
• Log P: 1.9696988
• 摩尔折射率: 115.8327 cm^3
• 极化性: 31.7934 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.91
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6