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

• ChemBase编号: 389097
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c12nc(c3nc(on3)CCOC)[nH]c1CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: COCCc1onc(n1)c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O3/c1-26-7-6-14-22-17(24-27-14)16-21-13-8-11(9-20-18(25)15(13)23-16)10-2-4-12(19)5-3-10/h2-5,11H,6-9H2,1H3,(H,20,25)(H,21,23)
• InChIKey: SXMRGCQNAFIJRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.666774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7993582
• LogD (pH = 7.4): 1.2631046
• Log P: 1.8238577
• 摩尔折射率: 116.9271 cm^3
• 极化性: 34.977703 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -3.98
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5