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

• ChemBase编号: 495832
• 分子式: C15H14F3N3O
• 平均质量: 309.2863696
• 单一同位素质量: 309.10889674
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O/c16-15(17,18)10-5-3-9(4-6-10)8-12-20-11-2-1-7-19-14(22)13(11)21-12/h3-6H,1-2,7-8H2,(H,19,22)(H,20,21)
• InChIKey: MZRMKXBFVWTISW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.643596
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3926105
• LogD (pH = 7.4): 2.3965013
• Log P: 2.3987463
• 摩尔折射率: 75.6943 cm^3
• 极化性: 27.290262 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.78
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2