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

• ChemBase编号: 765177
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(nocc1)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(c1nocc1)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C16H14N4O2/c21-16(14-8-11-22-20-14)18-10-7-15-17-9-6-13(19-15)12-4-2-1-3-5-12/h1-6,8-9,11H,7,10H2,(H,18,21)
• InChIKey: MFXQGXYMVNFIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.314218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3373241
• LogD (pH = 7.4): 2.3373685
• Log P: 2.337374
• 摩尔折射率: 81.3543 cm^3
• 极化性: 31.586681 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.09
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5