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

• ChemBase编号: 381042
• 分子式: C12H13ClN2O2S
• 平均质量: 284.76182
• 单一同位素质量: 284.03862635
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1ccc(s1)Cl)C
• InChI: InChI=1S/C12H13ClN2O2S/c1-3-10-15-7(2)11(17-10)12(16)14-6-8-4-5-9(13)18-8/h4-5H,3,6H2,1-2H3,(H,14,16)
• InChIKey: JHKUCWFVLWZJBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.773414
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2718198
• LogD (pH = 7.4): 2.2718203
• Log P: 2.2718205
• 摩尔折射率: 69.7463 cm^3
• 极化性: 26.656906 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.85
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4