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

• ChemBase编号: 827079
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H14N4O2/c1-11-8-18-13(9-17-11)10-19-16(21)14-7-15(22-20-14)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)
• InChIKey: UAGDMLSWCQHPEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.563911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8671395
• LogD (pH = 7.4): 0.86715186
• Log P: 0.8671547
• 摩尔折射率: 80.4849 cm^3
• 极化性: 31.512804 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.93
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4