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

• ChemBase编号: 588608
• 分子式: C14H14FN3O
• 平均质量: 259.2788632
• 单一同位素质量: 259.1120903
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H14FN3O/c15-10-4-1-3-9(7-10)8-12-17-11-5-2-6-16-14(19)13(11)18-12/h1,3-4,7H,2,5-6,8H2,(H,16,19)(H,17,18)
• InChIKey: PHVDUZHHRCVYCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.633583
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6575544
• LogD (pH = 7.4): 1.6613055
• Log P: 1.6635998
• 摩尔折射率: 69.937 cm^3
• 极化性: 25.829098 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: 1.98
• LOG S: -2.78
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2