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

• ChemBase编号: 846509
• 分子式: C17H17FN6O2
• 平均质量: 356.3542832
• 单一同位素质量: 356.13970203
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1cc(no1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H17FN6O2/c18-12-6-4-11(5-7-12)15-9-13(26-21-15)10-19-17(25)14-3-1-2-8-24-16(14)20-22-23-24/h4-7,9,14H,1-3,8,10H2,(H,19,25)
• InChIKey: LQNNDSAZAIGGGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.378448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9281259
• LogD (pH = 7.4): 1.9281223
• Log P: 1.9281263
• 摩尔折射率: 103.9959 cm^3
• 极化性: 34.93649 Å^3
• 极化表面积: 98.73 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.83
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4