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

• ChemBase编号: 717583
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C17H16N2O3/c1-12-15(16(19-22-12)13-6-3-2-4-7-13)17(20)18-10-9-14-8-5-11-21-14/h2-8,11H,9-10H2,1H3,(H,18,20)
• InChIKey: BDRWFOMTBVKMPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.855249
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.489423
• LogD (pH = 7.4): 2.489424
• Log P: 2.489424
• 摩尔折射率: 83.2579 cm^3
• 极化性: 32.00471 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: 2.49
• LOG S: -4.53
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 5