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

• ChemBase编号: 614288
• 分子式: C15H13N5O2S
• 平均质量: 327.36102
• 单一同位素质量: 327.07899568
• SMILES: c1(nc(on1)CN(Cc1cc2c(non2)cc1)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C15H13N5O2S/c1-20(8-10-4-5-11-12(7-10)18-22-17-11)9-14-16-15(19-21-14)13-3-2-6-23-13/h2-7H,8-9H2,1H3
• InChIKey: QMXOYRVVFVPTMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8792793
• LogD (pH = 7.4): 3.0498736
• Log P: 3.1343563
• 摩尔折射率: 97.5342 cm^3
• 极化性: 33.687595 Å^3
• 极化表面积: 81.08 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: 0
• Log P: 2.71
• LOG S: -1.41
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5