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

• ChemBase编号: 479641
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: n1c(noc1CN1C(c2ccc(cc2)F)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O3/c1-27-21(26)16-6-4-15(5-7-16)20-23-19(28-24-20)13-25-12-2-3-18(25)14-8-10-17(22)11-9-14/h4-11,18H,2-3,12-13H2,1H3
• InChIKey: LWZVSPIATHATOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[2-(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): 3.0695062
• LogD (pH = 7.4): 4.4563403
• Log P: 4.6114078
• 摩尔折射率: 114.0204 cm^3
• 极化性: 39.402504 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: 3.94
• LOG S: -3.79
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5