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

• ChemBase编号: 328334
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1nc(oc1CCC(=O)NCCc1ccc(F)cc1)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O2/c24-20-12-10-19(11-13-20)16-17-25-21(28)14-15-23-27-26-22(29-23)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-13H,4-5,8-9,14-17H2,(H,25,28)
• InChIKey: YFBRECISEFAKTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7662933
• LogD (pH = 7.4): 3.7662933
• Log P: 3.7662933
• 摩尔折射率: 111.5861 cm^3
• 极化性: 41.911373 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.67
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 11