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

• ChemBase编号: 395951
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1onc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-13(15-6-4-3-5-7-15)8-16-9-18(25-23-16)19(24)22-12-17-11-20-14(2)10-21-17/h3-7,9-11,13H,8,12H2,1-2H3,(H,22,24)
• InChIKey: ZBDIMQRSSJDTNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.298948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5313603
• LogD (pH = 7.4): 1.531328
• Log P: 1.5313767
• 摩尔折射率: 94.1837 cm^3
• 极化性: 35.528942 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.35
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6