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

• ChemBase编号: 555370
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(ncoc1C)C(=O)NCCOCc1ccccc1
• Canonical SMILES: O=C(c1ncoc1C)NCCOCc1ccccc1
• InChI: InChI=1S/C14H16N2O3/c1-11-13(16-10-19-11)14(17)15-7-8-18-9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,15,17)
• InChIKey: SUZKQVDKHJGCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.225216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2523628
• LogD (pH = 7.4): 1.2523627
• Log P: 1.2523628
• 摩尔折射率: 71.1763 cm^3
• 极化性: 26.747019 Å^3
• 极化表面积: 64.36 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: 1.37
• LOG S: -2.27
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6