2-(phenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 376056
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C17H16N4O3/c22-17(20-7-6-13-10-18-8-9-19-13)15-11-24-16(21-15)12-23-14-4-2-1-3-5-14/h1-5,8-11H,6-7,12H2,(H,20,22)
• InChIKey: UOFLDKGPQWWBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(phenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(phenoxymethyl)-N-[2-(2-pyrazinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62288064
• LogD (pH = 7.4): 0.6228791
• Log P: 0.6228851
• 摩尔折射率: 85.2493 cm^3
• 极化性: 32.77955 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -3.61
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7