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

• ChemBase编号: 462366
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: c1(oc(nn1)CC)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CCc1nnc(o1)N(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C12H19N5O2/c1-5-10-14-15-12(18-10)17(4)7-11-13-9(16-19-11)6-8(2)3/h8H,5-7H2,1-4H3
• InChIKey: XBJHTLUGRPJXGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2406588
• LogD (pH = 7.4): 2.2406592
• Log P: 2.2406592
• 摩尔折射率: 72.9097 cm^3
• 极化性: 25.950483 Å^3
• 极化表面积: 81.08 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: 0
• Log P: 1.19
• LOG S: -2.72
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6