5-cyclopropyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 785887
• 分子式: C13H13N5O2S
• 平均质量: 303.33962
• 单一同位素质量: 303.07899568
• SMILES: o1c(nnc1NCc1nc(on1)Cc1sccc1)C1CC1
• Canonical SMILES: c1csc(c1)Cc1onc(n1)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H13N5O2S/c1-2-9(21-5-1)6-11-15-10(18-20-11)7-14-13-17-16-12(19-13)8-3-4-8/h1-2,5,8H,3-4,6-7H2,(H,14,17)
• InChIKey: OOJNFXXZFXSMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 8.695649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0009022
• LogD (pH = 7.4): 1.9804846
• Log P: 2.00117
• 摩尔折射率: 79.2825 cm^3
• 极化性: 28.013535 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.9
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6