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

• ChemBase编号: 393126
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(c(cc1)F)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccc(c(c1)C)F)(C)C
• InChI: InChI=1S/C16H18FN3O/c1-9-6-10(4-5-11(9)17)14-19-12-7-16(2,3)8-18-15(21)13(12)20-14/h4-6H,7-8H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: QDILCWQMVNXUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.917669
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9860454
• LogD (pH = 7.4): 2.975969
• Log P: 2.9873605
• 摩尔折射率: 89.7869 cm^3
• 极化性: 30.151464 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: 3.56
• LOG S: -4.33
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1