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

• ChemBase编号: 512729
• 分子式: C14H13N5O4
• 平均质量: 315.28412
• 单一同位素质量: 315.09675392
• SMILES: n1c(onc1CNc1oc(nn1)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1nnc(o1)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H13N5O4/c1-2-12-17-18-14(22-12)15-6-11-16-13(23-19-11)8-3-4-9-10(5-8)21-7-20-9/h3-5H,2,6-7H2,1H3,(H,15,18)
• InChIKey: KVOYTSTXGNOFMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.804855
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7479577
• LogD (pH = 7.4): 1.7319891
• Log P: 1.7481662
• 摩尔折射率: 91.3262 cm^3
• 极化性: 29.606277 Å^3
• 极化表面积: 108.33 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: 8
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.51
• 极化表面积: 108.33 Å^2
• 可自由旋转的化学键: 5