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

• ChemBase编号: 717957
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C11H15N5O2/c1-3-4-9-14-15-10(18-9)11(17)16(2)7-8-12-5-6-13-8/h5-6H,3-4,7H2,1-2H3,(H,12,13)
• InChIKey: KVRMWLIMSWMZDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.60705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0526632
• LogD (pH = 7.4): -0.4471437
• Log P: -0.42243835
• 摩尔折射率: 65.8956 cm^3
• 极化性: 23.926867 Å^3
• 极化表面积: 87.91 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: 1
• Log P: -0.21
• LOG S: -2.14
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5