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

• ChemBase编号: 727393
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c12c([nH]c(n1)CCOC(C)C)CC(CNC2=O)(C)C
• Canonical SMILES: CC(OCCc1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C14H23N3O2/c1-9(2)19-6-5-11-16-10-7-14(3,4)8-15-13(18)12(10)17-11/h9H,5-8H2,1-4H3,(H,15,18)(H,16,17)
• InChIKey: PNKJQNCIHFMUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[2-(propan-2-yloxy)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2-isopropoxyethyl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2-isopropoxyethyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.716818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2585361
• LogD (pH = 7.4): 1.2638818
• Log P: 1.2658058
• 摩尔折射率: 74.1886 cm^3
• 极化性: 28.298908 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.15
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4