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

• ChemBase编号: 856716
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c12c([nH]c(n1)CCC(CO)(C)C)CC(CNC2=O)(C)C
• Canonical SMILES: OCC(CCc1nc2c([nH]1)CC(CNC2=O)(C)C)(C)C
• InChI: InChI=1S/C15H25N3O2/c1-14(2,9-19)6-5-11-17-10-7-15(3,4)8-16-13(20)12(10)18-11/h19H,5-9H2,1-4H3,(H,16,20)(H,17,18)
• InChIKey: RCZVVLDEXTYKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-3,3-dimethylbutyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(4-hydroxy-3,3-dimethylbutyl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(4-hydroxy-3,3-dimethylbutyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.9388685
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3135145
• LogD (pH = 7.4): 1.3242471
• Log P: 1.3255
• 摩尔折射率: 78.4957 cm^3
• 极化性: 30.065033 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 1.48
• LOG S: -2.5
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4