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

• ChemBase编号: 818037
• 分子式: C13H11ClFN3O
• 平均质量: 279.6973432
• 单一同位素质量: 279.05746789
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H11ClFN3O/c14-8-6-7(3-4-9(8)15)12-17-10-2-1-5-16-13(19)11(10)18-12/h3-4,6H,1-2,5H2,(H,16,19)(H,17,18)
• InChIKey: XHLSFONSZFNZFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.892192
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3337674
• LogD (pH = 7.4): 2.3229444
• Log P: 2.3350103
• 摩尔折射率: 80.6808 cm^3
• 极化性: 26.667107 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.74
• LOG S: -4.18
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1