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

• ChemBase编号: 826564
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c12nc(c3nc(on3)CC)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: CCc1onc(n1)c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5O2/c1-2-13-21-16(23-25-13)15-20-12-7-10(8-19-17(24)14(12)22-15)9-3-5-11(18)6-4-9/h3-6,10H,2,7-8H2,1H3,(H,19,24)(H,20,22)
• InChIKey: HMMXVKUPUPIWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorophenyl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-chlorophenyl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-chlorophenyl)-2-(5-ethyl-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: 6.669068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.904459
• LogD (pH = 7.4): 2.369026
• Log P: 2.9288344
• 摩尔折射率: 114.9896 cm^3
• 极化性: 34.58275 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.92
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 3