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

• ChemBase编号: 744333
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c12nc(c3nc(on3)C(C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1noc(n1)C(C)C)(C)C
• InChI: InChI=1S/C14H19N5O2/c1-7(2)13-18-11(19-21-13)10-16-8-5-14(3,4)6-15-12(20)9(8)17-10/h7H,5-6H2,1-4H3,(H,15,20)(H,16,17)
• InChIKey: BKIPMOAGZGBEIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.0643864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.089973
• LogD (pH = 7.4): 1.430799
• Log P: 2.1783137
• 摩尔折射率: 99.0624 cm^3
• 极化性: 28.70971 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: 1.8
• LOG S: -3.58
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2