5-[(dimethylamino)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 613047
• 分子式: C11H16N6O3
• 平均质量: 280.28314
• 单一同位素质量: 280.1283884
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(Cc1nonc1C)C)C
• InChI: InChI=1S/C11H16N6O3/c1-7-8(15-20-14-7)5-17(4)11(18)10-13-12-9(19-10)6-16(2)3/h5-6H2,1-4H3
• InChIKey: UWGKVSBJLYSPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5688887
• LogD (pH = 7.4): -1.8529834
• Log P: -1.8290535
• 摩尔折射率: 72.2548 cm^3
• 极化性: 25.692278 Å^3
• 极化表面积: 101.39 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: 0
• Log P: -1.08
• LOG S: -1.63
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 5