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

• ChemBase编号: 472353
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1c(noc1CNC(=O)c1cc(c2ncc[nH]2)ccc1)Cc1sccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H15N5O2S/c24-18(13-4-1-3-12(9-13)17-19-6-7-20-17)21-11-16-22-15(23-25-16)10-14-5-2-8-26-14/h1-9H,10-11H2,(H,19,20)(H,21,24)
• InChIKey: SVUGWPONHUGDMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.126864
• LogD (pH = 7.4): 2.7946544
• Log P: 2.823754
• 摩尔折射率: 108.8814 cm^3
• 极化性: 36.82316 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.94
• LOG S: -3.52
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6