2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 748677
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c12nc(c3nc(no3)c3c(F)cccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1onc(n1)c1ccccc1F)(C)C
• InChI: InChI=1S/C17H16FN5O2/c1-17(2)7-11-12(15(24)19-8-17)21-14(20-11)16-22-13(23-25-16)9-5-3-4-6-10(9)18/h3-6H,7-8H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: VLDKGUDDARCELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 5.650957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.792129
• LogD (pH = 7.4): 2.17605
• Log P: 2.9829924
• 摩尔折射率: 120.7383 cm^3
• 极化性: 33.214928 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.39
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2