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

• ChemBase编号: 637540
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(Cc1nccn1C)C)C
• InChI: InChI=1S/C12H18N6O2/c1-16(2)8-10-14-15-11(20-10)12(19)18(4)7-9-13-5-6-17(9)3/h5-6H,7-8H2,1-4H3
• InChIKey: PDVUDFMHVUIHAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7408304
• LogD (pH = 7.4): -1.4939625
• Log P: -1.4523683
• 摩尔折射率: 74.9934 cm^3
• 极化性: 27.274408 Å^3
• 极化表面积: 80.29 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: -1.05
• LOG S: -1.64
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5