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

• ChemBase编号: 756477
• 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)CCc2c(OC)cccc2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O3/c1-30-21-7-3-2-5-18(21)10-13-22-26-27-23(31-22)14-15-24(29)28-16-4-6-20(28)17-8-11-19(25)12-9-17/h2-3,5,7-9,11-12,20H,4,6,10,13-16H2,1H3
• InChIKey: WKHOHPSRPJHVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 2-{3-[2-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-5-[2-(2-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): 3.120064
• LogD (pH = 7.4): 3.120064
• Log P: 3.120064
• 摩尔折射率: 116.2002 cm^3
• 极化性: 43.72133 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: -5.87
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7