2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 641691
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C19H17N5O2S/c25-17(13-24-9-8-20-19(24)14-5-2-1-3-6-14)21-12-18-22-16(23-26-18)11-15-7-4-10-27-15/h1-10H,11-13H2,(H,21,25)
• InChIKey: BPRFYIPBTMKGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.224659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.427965
• LogD (pH = 7.4): 2.9948618
• Log P: 3.0139349
• 摩尔折射率: 112.6065 cm^3
• 极化性: 38.86884 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.52
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7