2-ethyl-4-methyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 316715
• 分子式: C13H16N2O2
• 平均质量: 232.27834
• 单一同位素质量: 232.12117776
• SMILES: c1(c(nc(o1)CC)C)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1oc(nc1C)CC)CC#C
• InChI: InChI=1S/C13H16N2O2/c1-5-8-15(9-6-2)13(16)12-10(4)14-11(7-3)17-12/h1,6H,2,7-9H2,3-4H3
• InChIKey: LFJABSXZHLOGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,3-oxazole-5-carboxamide
• 别名: N-allyl-2-ethyl-4-methyl-N-prop-2-yn-1-yl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0474337
• LogD (pH = 7.4): 1.0474343
• Log P: 1.0474343
• 摩尔折射率: 65.9187 cm^3
• 极化性: 24.246407 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 1.12
• LOG S: -1.85
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6