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

• ChemBase编号: 639377
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccccc1)(C)C
• InChI: InChI=1S/C15H17N3O/c1-15(2)8-11-12(14(19)16-9-15)18-13(17-11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: OSYYTXKEYLGMDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.885544
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3299909
• LogD (pH = 7.4): 2.318989
• Log P: 2.3312373
• 摩尔折射率: 84.5293 cm^3
• 极化性: 28.727692 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: 2.91
• LOG S: -4.03
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1