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

• ChemBase编号: 764688
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c12c([nH]c(n1)Cc1nc(on1)C(C)C)CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C19H20FN5O2/c1-10(2)19-24-16(25-27-19)8-15-22-14-7-12(9-21-18(26)17(14)23-15)11-3-5-13(20)6-4-11/h3-6,10,12H,7-9H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: HVRSASHJDMIIIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.007671
• Log P: 3.0110562
• 摩尔折射率: 98.4227 cm^3
• 极化性: 35.96287 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.453419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0028846

Provided by Chembridge

• Log P: 1.86
• LOG S: -3.47
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2