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

• ChemBase编号: 524925
• 分子式: C15H18FN5O3S
• 平均质量: 367.3985232
• 单一同位素质量: 367.11143868
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FN5O3S/c16-11-4-6-12(7-5-11)25(23,24)10-8-17-15(22)13-3-1-2-9-21-14(13)18-19-20-21/h4-7,13H,1-3,8-10H2,(H,17,22)
• InChIKey: SOWGIQUIRIBFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.938993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6802496
• LogD (pH = 7.4): 0.6802495
• Log P: 0.68024963
• 摩尔折射率: 100.8956 cm^3
• 极化性: 34.110386 Å^3
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.83
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 5