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

• ChemBase编号: 472179
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCc1sccc1C)C
• InChI: InChI=1S/C14H18N2O2S/c1-4-12-16-10(3)13(18-12)14(17)15-7-5-11-9(2)6-8-19-11/h6,8H,4-5,7H2,1-3H3,(H,15,17)
• InChIKey: LVTGUUMSXGGTTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940856
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3038619
• LogD (pH = 7.4): 2.3038623
• Log P: 2.3038626
• 摩尔折射率: 75.6882 cm^3
• 极化性: 28.247646 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.59
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5