N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzothiophene-5-carboxamide

• ChemBase编号: 558210
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: n1c(onc1CNC(=O)c1cc2c(scc2)cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H15N3O3S/c20-15(11-3-4-13-10(8-11)5-7-23-13)17-9-14-18-16(22-19-14)12-2-1-6-21-12/h3-5,7-8,12H,1-2,6,9H2,(H,17,20)
• InChIKey: DRVVKVIUTCPRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzothiophene-5-carboxamide
• 别名: N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.497391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3906388
• LogD (pH = 7.4): 2.3906388
• Log P: 2.3906388
• 摩尔折射率: 86.293 cm^3
• 极化性: 33.229565 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.64
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4