2-ethyl-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 722139
• 分子式: C11H15N5O2S
• 平均质量: 281.3341
• 单一同位素质量: 281.09464575
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCSc1ncn[nH]1)C
• InChI: InChI=1S/C11H15N5O2S/c1-3-8-15-7(2)9(18-8)10(17)12-4-5-19-11-13-6-14-16-11/h6H,3-5H2,1-2H3,(H,12,17)(H,13,14,16)
• InChIKey: LGFCCWOVSBRLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.4075117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33136907
• LogD (pH = 7.4): 0.049614184
• Log P: 0.33659238
• 摩尔折射率: 73.665 cm^3
• 极化性: 26.90843 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 0.66
• LOG S: -3.63
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5