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

• ChemBase编号: 736107
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C12H15N5O2/c1-3-4-10-15-16-11(19-10)12(18)17(2)8-9-7-13-5-6-14-9/h5-7H,3-4,8H2,1-2H3
• InChIKey: RSYJVAGXKPJSLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7310106
• LogD (pH = 7.4): -0.7310078
• Log P: -0.73100775
• 摩尔折射率: 68.7778 cm^3
• 极化性: 25.304785 Å^3

Provided by Chembridge

• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.0