1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(2-methoxybenzoyl)piperazine

• ChemBase编号: 694301
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(Cc2nc(no2)Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C22H23FN4O3/c1-29-19-9-5-3-7-17(19)22(28)27-12-10-26(11-13-27)15-21-24-20(25-30-21)14-16-6-2-4-8-18(16)23/h2-9H,10-15H2,1H3
• InChIKey: UBGLDGUGUDNWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(2-methoxybenzoyl)piperazine
• IUPAC传统名: 1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(2-methoxybenzoyl)piperazine
• 别名: 1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.96002
• LogD (pH = 7.4): 3.0300848
• Log P: 3.0310552
• 摩尔折射率: 111.5615 cm^3
• 极化性: 41.44814 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.89
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5