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

• ChemBase编号: 456493
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC(CCc1occc1)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(CCc1ccco1)C)C
• InChI: InChI=1S/C15H20N2O3/c1-4-13-17-11(3)14(20-13)15(18)16-10(2)7-8-12-6-5-9-19-12/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,18)
• InChIKey: PJVBYXGUJYMCQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064179
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6430418
• LogD (pH = 7.4): 1.6430426
• Log P: 1.6430427
• 摩尔折射率: 75.2114 cm^3
• 极化性: 28.381832 Å^3
• 极化表面积: 68.27 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.9
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 6