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

• ChemBase编号: 578673
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C12H17N5O2/c1-4-5-10-14-15-11(19-10)12(18)17(3)8-9-13-6-7-16(9)2/h6-7H,4-5,8H2,1-3H3
• InChIKey: KBMLMACFAIMIQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7474602
• LogD (pH = 7.4): -0.21643135
• Log P: -0.1987623
• 摩尔折射率: 70.7923 cm^3
• 极化性: 25.67481 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.46
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5