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

• ChemBase编号: 391031
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: n1c(noc1CNC(=O)c1cc(NC(=O)CC)ccc1)Cc1sccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H18N4O3S/c1-2-16(23)20-13-6-3-5-12(9-13)18(24)19-11-17-21-15(22-25-17)10-14-7-4-8-26-14/h3-9H,2,10-11H2,1H3,(H,19,24)(H,20,23)
• InChIKey: JJZPPNWIFSSBLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.68283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.90742
• LogD (pH = 7.4): 2.9074197
• Log P: 2.90742
• 摩尔折射率: 100.3149 cm^3
• 极化性: 36.50932 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 1.74
• LOG S: -3.38
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7