7,7-dimethyl-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: 859216
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c12nc(c3nc(no3)c3ncccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1onc(n1)c1ccccn1)(C)C
• InChI: InChI=1S/C16H16N6O2/c1-16(2)7-10-11(14(23)18-8-16)20-13(19-10)15-21-12(22-24-15)9-5-3-4-6-17-9/h3-6H,7-8H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: LSBZNLONPPICMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-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: 7,7-dimethyl-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-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: 5.6444354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7963872
• LogD (pH = 7.4): 1.1818113
• Log P: 1.9893678
• 摩尔折射率: 117.993 cm^3
• 极化性: 32.62902 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.83
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 2