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

• ChemBase编号: 669128
• 分子式: C14H14FN3O2
• 平均质量: 275.2782632
• 单一同位素质量: 275.10700492
• SMILES: c12nc([nH]c1CCCNC2=O)COc1c(F)cccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)COc1ccccc1F
• InChI: InChI=1S/C14H14FN3O2/c15-9-4-1-2-6-11(9)20-8-12-17-10-5-3-7-16-14(19)13(10)18-12/h1-2,4,6H,3,5,7-8H2,(H,16,19)(H,17,18)
• InChIKey: KSZSRNBMTIOVCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.492205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3453583
• LogD (pH = 7.4): 1.3166671
• Log P: 1.3461635
• 摩尔折射率: 71.1772 cm^3
• 极化性: 26.622686 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.52
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3