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

• ChemBase编号: 446129
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c1-11-8-19-14(9-18-11)10-20-17(22)15-12(2)23-21-16(15)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,20,22)
• InChIKey: NQOQQUNWPCRVOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6637535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1466987
• LogD (pH = 7.4): 1.1467144
• Log P: 1.1467149
• 摩尔折射率: 85.7571 cm^3
• 极化性: 33.270237 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: 0.75
• LOG S: -2.09
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4