N-[1-(4-fluorophenyl)ethyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 393502
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C22H24FN3O3/c1-15(17-6-8-18(23)9-7-17)24-20(27)12-14-22-26-25-21(29-22)13-5-16-3-10-19(28-2)11-4-16/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,24,27)
• InChIKey: CFTOLDOCROQIMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.162963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8473985
• LogD (pH = 7.4): 2.8473985
• Log P: 2.8473985
• 摩尔折射率: 108.5111 cm^3
• 极化性: 40.769512 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.78
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8