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

• ChemBase编号: 452473
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C23H26FN3O3/c1-3-19(16-8-11-18(24)12-9-16)25-21(28)13-15-23-27-26-22(30-23)14-10-17-6-4-5-7-20(17)29-2/h4-9,11-12,19H,3,10,13-15H2,1-2H3,(H,25,28)
• InChIKey: KXJQTYIOCAKFPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3699207
• LogD (pH = 7.4): 3.3699207
• Log P: 3.369921
• 摩尔折射率: 113.0351 cm^3
• 极化性: 42.605747 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -6.06
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8