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

• ChemBase编号: 705189
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: c12nc(c3nc(on3)c3ccccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H13N5O2/c21-14-11-10(7-4-8-16-14)17-12(18-11)13-19-15(22-20-13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,21)(H,17,18)
• InChIKey: OOFRTMFBUIWFDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.062621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.932314
• LogD (pH = 7.4): 1.2730961
• Log P: 2.020968
• 摩尔折射率: 111.6522 cm^3
• 极化性: 29.814468 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: 1.66
• LOG S: -3.14
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2