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

• ChemBase编号: 539098
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C13H18N4O2S/c1-4-11-15-16-12(20-11)7-14-13(18)10-6-9(17-19-10)5-8(2)3/h6,8H,4-5,7H2,1-3H3,(H,14,18)
• InChIKey: RTCHJYXHPSCTEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 11.16915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2918853
• LogD (pH = 7.4): 1.2918233
• Log P: 1.2918887
• 摩尔折射率: 78.059 cm^3
• 极化性: 28.50126 Å^3

Provided by Chembridge

• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.1