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

• ChemBase编号: 636289
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCc1occc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCc1ccco1)C
• InChI: InChI=1S/C13H16N2O3/c1-3-11-15-9(2)12(18-11)13(16)14-7-6-10-5-4-8-17-10/h4-5,8H,3,6-7H2,1-2H3,(H,14,16)
• InChIKey: XYLQRYPEHUBQEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940229
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7091042
• LogD (pH = 7.4): 0.70910484
• Log P: 0.70910496
• 摩尔折射率: 66.148 cm^3
• 极化性: 24.720175 Å^3
• 极化表面积: 68.27 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.53
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 5