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

• ChemBase编号: 598943
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c([nH]c(n1)CCOc1ccccc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCOc1ccccc1)(C)C
• InChI: InChI=1S/C17H21N3O2/c1-17(2)10-13-15(16(21)18-11-17)20-14(19-13)8-9-22-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: UNSLCGXQSYRJLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.71223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.17625
• LogD (pH = 7.4): 2.1815054
• Log P: 2.183448
• 摩尔折射率: 84.5299 cm^3
• 极化性: 32.339813 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: 2.59
• LOG S: -3.6
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4