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

• ChemBase编号: 598368
• 分子式: C14H11F4N3O
• 平均质量: 313.2502528
• 单一同位素质量: 313.08382487
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C14H11F4N3O/c15-10-7(3-1-4-8(10)14(16,17)18)12-20-9-5-2-6-19-13(22)11(9)21-12/h1,3-4H,2,5-6H2,(H,19,22)(H,20,21)
• InChIKey: GSFPZMARKTXMOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.362246
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6078727
• LogD (pH = 7.4): 2.5696118
• Log P: 2.608814
• 摩尔折射率: 81.8497 cm^3
• 极化性: 26.003717 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.98
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1