N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 509282
• 分子式: C14H15N7O2S
• 平均质量: 345.3796
• 单一同位素质量: 345.10079376
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C14H15N7O2S/c22-13(9-4-1-2-6-21-12(9)17-19-20-21)15-8-11-16-14(23-18-11)10-5-3-7-24-10/h3,5,7,9H,1-2,4,6,8H2,(H,15,22)
• InChIKey: GWQZWUFJKLMHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.277023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4177439
• LogD (pH = 7.4): 1.4177388
• Log P: 1.417744
• 摩尔折射率: 109.8141 cm^3
• 极化性: 32.498238 Å^3
• 极化表面积: 111.62 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: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.11
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 4