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

• ChemBase编号: 444982
• 分子式: C16H18FN3O3S
• 平均质量: 351.3958232
• 单一同位素质量: 351.10529067
• SMILES: c12c([nH]c(n1)CS(=O)(=O)CC)CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: CCS(=O)(=O)Cc1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O3S/c1-2-24(22,23)9-14-19-13-7-11(8-18-16(21)15(13)20-14)10-3-5-12(17)6-4-10/h3-6,11H,2,7-9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: BEJCXOIHGOYNQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.347349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.689999
• LogD (pH = 7.4): 0.6534341
• Log P: 0.6939589
• 摩尔折射率: 88.1722 cm^3
• 极化性: 33.76431 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.18
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4