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

• ChemBase编号: 614827
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: c12nc(c3oc(nn3)c3ccccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H13N5O2/c21-13-11-10(7-4-8-16-13)17-12(18-11)15-20-19-14(22-15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,21)(H,17,18)
• InChIKey: IDERRNFBEFGDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-phenyl-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: 5.831292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82991254
• LogD (pH = 7.4): 0.13517661
• Log P: 0.9720184
• 摩尔折射率: 111.6522 cm^3
• 极化性: 29.814772 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: 0.72
• LOG S: -1.97
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2