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

• ChemBase编号: 349154
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(oc(nn1)CC)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CCc1nnc(o1)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C14H15N5O2/c1-3-11-16-17-14(20-11)19(2)9-12-15-13(18-21-12)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
• InChIKey: PTVVRHHHQHXWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-ethyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)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): 2.7068586
• LogD (pH = 7.4): 2.7068589
• Log P: 2.7068589
• 摩尔折射率: 89.9199 cm^3
• 极化性: 28.875834 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.71
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5