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

• ChemBase编号: 553840
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C11H15N5O3/c1-4-5-9-13-14-10(18-9)11(17)16(3)6-8-12-7(2)19-15-8/h4-6H2,1-3H3
• InChIKey: BAQHAKLNCVOUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propyl-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): 0.03677101
• LogD (pH = 7.4): 0.036771026
• Log P: 0.036771026
• 摩尔折射率: 68.1813 cm^3
• 极化性: 24.094398 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.38
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5