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

• ChemBase编号: 518853
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(cc(no1)C(C)C)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H20N4O2/c1-13(2)15-10-17(24-21-15)18(23)20-16(11-22-9-8-19-12-22)14-6-4-3-5-7-14/h3-10,12-13,16H,11H2,1-2H3,(H,20,23)
• InChIKey: JOGCVKQBQGSNKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.557404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8670155
• LogD (pH = 7.4): 2.331395
• Log P: 2.398168
• 摩尔折射率: 91.3688 cm^3
• 极化性: 34.288857 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: 1.64
• LOG S: -2.97
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6