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

• ChemBase编号: 856690
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c12nc(c3nc(no3)c3ncccc3)[nH]c1CC(CNC2=O)c1ccccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1onc(n1)c1ccccn1)c1ccccc1
• InChI: InChI=1S/C20H16N6O2/c27-19-16-15(10-13(11-22-19)12-6-2-1-3-7-12)23-18(24-16)20-25-17(26-28-20)14-8-4-5-9-21-14/h1-9,13H,10-11H2,(H,22,27)(H,23,24)
• InChIKey: UHHZMKRRSNFNFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.2548866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.65263
• LogD (pH = 7.4): 2.00975
• Log P: 2.712362
• 摩尔折射率: 133.6899 cm^3
• 极化性: 38.43272 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 3