methyl 4-(5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 447291
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: n1c(noc1CN1CC(c2ccc(cc2)F)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O3/c1-27-21(26)16-4-2-15(3-5-16)20-23-19(28-24-20)13-25-11-10-17(12-25)14-6-8-18(22)9-7-14/h2-9,17H,10-13H2,1H3
• InChIKey: DYCYLLMWTWMEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[3-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9114945
• LogD (pH = 7.4): 3.6827748
• Log P: 4.362904
• 摩尔折射率: 114.3042 cm^3
• 极化性: 39.32926 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.32
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5