1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 560553
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2ccc(cc2)OC)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O3/c1-30-21-9-2-17(3-10-21)4-11-22-26-27-23(31-22)12-13-24(29)28-15-14-19(16-28)18-5-7-20(25)8-6-18/h2-3,5-10,19H,4,11-16H2,1H3
• InChIKey: FTTXSQXASDXFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 2-{3-[3-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8346007
• LogD (pH = 7.4): 2.8346007
• Log P: 2.8346007
• 摩尔折射率: 116.484 cm^3
• 极化性: 43.72184 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -5.7
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7