5-[1-(2-fluoro-6-methoxybenzoyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 568024
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: C(=O)(N1C(c2nc(no2)c2ccccc2)CCC1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCC1c1onc(n1)c1ccccc1)F
• InChI: InChI=1S/C20H18FN3O3/c1-26-16-11-5-9-14(21)17(16)20(25)24-12-6-10-15(24)19-22-18(23-27-19)13-7-3-2-4-8-13/h2-5,7-9,11,15H,6,10,12H2,1H3
• InChIKey: ZRXOAIXPBATLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-fluoro-6-methoxybenzoyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2-fluoro-6-methoxybenzoyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-[1-(2-fluoro-6-methoxybenzoyl)-2-pyrrolidinyl]-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.790721
• LogD (pH = 7.4): 3.790721
• Log P: 3.790721
• 摩尔折射率: 108.8625 cm^3
• 极化性: 36.992157 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.98
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4