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

• ChemBase编号: 686296
• 分子式: C14H12F3N3O
• 平均质量: 295.2597896
• 单一同位素质量: 295.09324668
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O/c15-14(16,17)9-4-1-3-8(7-9)12-19-10-5-2-6-18-13(21)11(10)20-12/h1,3-4,7H,2,5-6H2,(H,18,21)(H,19,20)
• InChIKey: VVFHXQOBDUZKEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.866691
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.464914
• LogD (pH = 7.4): 2.4533317
• Log P: 2.4661121
• 摩尔折射率: 81.6333 cm^3
• 极化性: 26.163755 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: 2.77
• LOG S: -4.4
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1