N-(1-benzothiophen-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 850659
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H17N5OS/c22-16(13-3-1-2-7-21-15(13)18-19-20-21)17-10-11-4-5-14-12(9-11)6-8-23-14/h4-6,8-9,13H,1-3,7,10H2,(H,17,22)
• InChIKey: VYYRKEFTEMXKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.086808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.343827
• LogD (pH = 7.4): 2.343827
• Log P: 2.343827
• 摩尔折射率: 101.0359 cm^3
• 极化性: 34.43968 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.68
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3