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

• ChemBase编号: 606443
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c12nc(c3[nH]c4c(c3)cc(cc4)F)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H17FN4O/c1-17(2)7-13-14(16(23)19-8-17)22-15(21-13)12-6-9-5-10(18)3-4-11(9)20-12/h3-6,20H,7-8H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: MDORRJMJIBGHLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.567907
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.4918625
• LogD (pH = 7.4): 2.4677517
• Log P: 2.4927022
• 摩尔折射率: 95.7097 cm^3
• 极化性: 33.574917 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 3.47
• LOG S: -4.67
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 1