N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 763758
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C21H18N4O2/c26-21(18-13-20(27-24-18)17-9-5-2-6-10-17)23-19(14-25-12-11-22-15-25)16-7-3-1-4-8-16/h1-13,15,19H,14H2,(H,23,26)
• InChIKey: BBLLMMFZSWQENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.82233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5252
• LogD (pH = 7.4): 2.9896038
• Log P: 3.0563514
• 摩尔折射率: 102.3401 cm^3
• 极化性: 39.795143 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.87
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6