3-ethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 658519
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(nc(cs1)CNC(=O)C1ON=C(C1)CC)c1nccnc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C14H15N5O2S/c1-2-9-5-12(21-19-9)13(20)17-6-10-8-22-14(18-10)11-7-15-3-4-16-11/h3-4,7-8,12H,2,5-6H2,1H3,(H,17,20)
• InChIKey: XAVGTIKVTIWKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.450558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6769704
• LogD (pH = 7.4): 0.67925185
• Log P: 0.67928445
• 摩尔折射率: 89.5294 cm^3
• 极化性: 31.455805 Å^3
• 极化表面积: 89.36 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.64
• 极化表面积: 89.36 Å^2
• 可自由旋转的化学键: 5