3-(2H-1,3-benzodioxol-5-yl)-5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 477724
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: n1c(noc1CN1C(c2ccc(cc2)F)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18FN3O3/c21-15-6-3-13(4-7-15)16-2-1-9-24(16)11-19-22-20(23-27-19)14-5-8-17-18(10-14)26-12-25-17/h3-8,10,16H,1-2,9,11-12H2
• InChIKey: VFVZMFAQAOYVSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7081277
• LogD (pH = 7.4): 4.0901356
• Log P: 4.2430367
• 摩尔折射率: 107.762 cm^3
• 极化性: 37.45227 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.61
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4