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

• ChemBase编号: 832231
• 分子式: C14H14FN3O
• 平均质量: 259.2788632
• 单一同位素质量: 259.1120903
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(c(cc1)F)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C14H14FN3O/c1-8-7-9(4-5-10(8)15)13-17-11-3-2-6-16-14(19)12(11)18-13/h4-5,7H,2-3,6H2,1H3,(H,16,19)(H,17,18)
• InChIKey: RWQRAKUYFXRRHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.92948
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2430625
• LogD (pH = 7.4): 2.2332954
• Log P: 2.244387
• 摩尔折射率: 80.9172 cm^3
• 极化性: 26.479483 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: 2.52
• LOG S: -3.25
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1