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

• ChemBase编号: 550994
• 分子式: C19H14FN5O3
• 平均质量: 379.3445632
• 单一同位素质量: 379.10806755
• SMILES: c12nc(c3nc(on3)c3occc3)[nH]c1CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1noc(n1)c1ccco1
• InChI: InChI=1S/C19H14FN5O3/c20-12-5-3-10(4-6-12)11-8-13-15(18(26)21-9-11)23-16(22-13)17-24-19(28-25-17)14-2-1-7-27-14/h1-7,11H,8-9H2,(H,21,26)(H,22,23)
• InChIKey: VSBRDSOOBANOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-fluorophenyl)-2-[5-(furan-2-yl)-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-(furan-2-yl)-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-furyl)-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: 6.641198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7356582
• LogD (pH = 7.4): 2.190396
• Log P: 2.7615826
• 摩尔折射率: 128.8261 cm^3
• 极化性: 35.966686 Å^3
• 极化表面积: 109.84 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: 6
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.78
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 3