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

• ChemBase编号: 493484
• 分子式: C16H18F3N5O2
• 平均质量: 369.3416296
• 单一同位素质量: 369.1412595
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c17-16(18,19)26-13-7-2-1-5-11(13)8-9-20-15(25)12-6-3-4-10-24-14(12)21-22-23-24/h1-2,5,7,12H,3-4,6,8-10H2,(H,20,25)
• InChIKey: HFFUSIIWECNZNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.599384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1875749
• LogD (pH = 7.4): 3.1875746
• Log P: 3.1875749
• 摩尔折射率: 95.5211 cm^3
• 极化性: 32.093746 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6