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

• ChemBase编号: 649690
• 分子式: C14H11F4N3O
• 平均质量: 313.2502528
• 单一同位素质量: 313.08382487
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(cc(c1)C(F)(F)F)c1[nH]c2c(n1)C(=O)NCCC2
• InChI: InChI=1S/C14H11F4N3O/c15-9-5-7(4-8(6-9)14(16,17)18)12-20-10-2-1-3-19-13(22)11(10)21-12/h4-6H,1-3H2,(H,19,22)(H,20,21)
• InChIKey: ALZWMZCROSPUTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.785749
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.607722
• LogD (pH = 7.4): 2.5934782
• Log P: 2.608814
• 摩尔折射率: 81.8497 cm^3
• 极化性: 25.999554 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: -4.7
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1