N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 566196
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: c1(noc(c1)CCC)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C12H16N4O2S/c1-3-5-8-6-9(16-18-8)12(17)13-7-11-15-14-10(4-2)19-11/h6H,3-5,7H2,1-2H3,(H,13,17)
• InChIKey: APTIWLPYUTXHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.094973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3608946
• LogD (pH = 7.4): 1.3608887
• Log P: 1.3608965
• 摩尔折射率: 73.7162 cm^3
• 极化性: 26.68029 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.87
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6