N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 771174
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nonc1C)CC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(Cc1nonc1C)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C16H17N5O2/c1-12-14(20-23-19-12)9-16(22)18-15(10-21-8-7-17-11-21)13-5-3-2-4-6-13/h2-8,11,15H,9-10H2,1H3,(H,18,22)
• InChIKey: VOASMIHHHRGLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.898392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29380864
• LogD (pH = 7.4): 0.7582124
• Log P: 0.8249604
• 摩尔折射率: 84.8979 cm^3
• 极化性: 31.806955 Å^3
• 极化表面积: 85.84 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: 0.04
• LOG S: -2.81
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6