7,7-dimethyl-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: 441081
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12nc(c3oc(nn3)c3ccccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1nnc(o1)c1ccccc1)(C)C
• InChI: InChI=1S/C17H17N5O2/c1-17(2)8-11-12(14(23)18-9-17)20-13(19-11)16-22-21-15(24-16)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: ANVQHLTXVXKRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-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: 7,7-dimethyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-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: 5.8194957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5697457
• LogD (pH = 7.4): 0.87635016
• Log P: 1.714992
• 摩尔折射率: 120.5219 cm^3
• 极化性: 33.485035 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: 1.76
• LOG S: -3.06
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2