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

• ChemBase编号: 590210
• 分子式: C16H14FN5O2
• 平均质量: 327.3130632
• 单一同位素质量: 327.11315293
• SMILES: c12nc(c3nnc(o3)C)[nH]c1CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nnc(o1)C
• InChI: InChI=1S/C16H14FN5O2/c1-8-21-22-16(24-8)14-19-12-6-10(7-18-15(23)13(12)20-14)9-2-4-11(17)5-3-9/h2-5,10H,6-7H2,1H3,(H,18,23)(H,19,20)
• InChIKey: LSFVWDZXVXYIMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.446646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6712237
• LogD (pH = 7.4): 0.034924537
• Log P: 0.71179163
• 摩尔折射率: 105.7743 cm^3
• 极化性: 30.587496 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: 0.59
• LOG S: -3.22
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2