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

• ChemBase编号: 600696
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C17H21N3O/c1-10-5-6-11(2)12(7-10)15-19-13-8-17(3,4)9-18-16(21)14(13)20-15/h5-7H,8-9H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: JINJMIVPNSLOBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.893796
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3568194
• LogD (pH = 7.4): 3.3460577
• Log P: 3.35808
• 摩尔折射率: 94.6117 cm^3
• 极化性: 32.257816 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.34
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1