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

• ChemBase编号: 458686
• 分子式: C11H11N5O2S
• 平均质量: 277.30234
• 单一同位素质量: 277.06334562
• SMILES: c1(nc(on1)CNCc1c(nns1)C)c1occc1
• Canonical SMILES: Cc1nnsc1CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C11H11N5O2S/c1-7-9(19-16-14-7)5-12-6-10-13-11(15-18-10)8-3-2-4-17-8/h2-4,12H,5-6H2,1H3
• InChIKey: IYMHTDZIXOVNBD-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}[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91420597
• LogD (pH = 7.4): 1.307135
• Log P: 1.3153647
• 摩尔折射率: 80.3373 cm^3
• 极化性: 26.196005 Å^3
• 极化表面积: 89.87 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: 7
• 质子供体: 1
• Log P: -0.36
• LOG S: -1.21
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5