N-[1-(4-fluorophenyl)propyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 577188
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C22H24FN3O2/c1-2-19(17-9-11-18(23)12-10-17)24-20(27)13-15-22-26-25-21(28-22)14-8-16-6-4-3-5-7-16/h3-7,9-12,19H,2,8,13-15H2,1H3,(H,24,27)
• InChIKey: ZWOZHQWBHIVCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)propyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[1-(4-fluorophenyl)propyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[1-(4-fluorophenyl)propyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.244562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5275922
• LogD (pH = 7.4): 3.5275922
• Log P: 3.5275922
• 摩尔折射率: 106.5719 cm^3
• 极化性: 40.07053 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -6.05
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8