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

• ChemBase编号: 408348
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C15H17N7O2S/c23-15(11-5-1-2-6-22-14(11)18-20-21-22)16-9-13-17-12(19-24-13)8-10-4-3-7-25-10/h3-4,7,11H,1-2,5-6,8-9H2,(H,16,23)
• InChIKey: NARKVQBYWGQXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 103.8751 cm^3
• 极化性: 33.577522 Å^3
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.017244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6519883
• LogD (pH = 7.4): 1.6519789
• Log P: 1.6519884