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

• ChemBase编号: 681769
• 分子式: C20H18FN3O
• 平均质量: 335.3748232
• 单一同位素质量: 335.14339043
• SMILES: c12c([nH]c(n1)Cc1ccccc1)CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)Cc1ccccc1
• InChI: InChI=1S/C20H18FN3O/c21-16-8-6-14(7-9-16)15-11-17-19(20(25)22-12-15)24-18(23-17)10-13-4-2-1-3-5-13/h1-9,15H,10-12H2,(H,22,25)(H,23,24)
• InChIKey: IFNYKTQNYZGKMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.161302
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1375158
• LogD (pH = 7.4): 3.1613948
• Log P: 3.1623766
• 摩尔折射率: 94.5036 cm^3
• 极化性: 35.30582 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.47
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3