3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 654169
• 分子式: C23H22FN3O4
• 平均质量: 423.4368832
• 单一同位素质量: 423.15943442
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2cc3c(OCO3)cc2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22FN3O4/c24-17-6-4-16(5-7-17)18-2-1-11-27(18)23(28)10-9-21-25-26-22(31-21)13-15-3-8-19-20(12-15)30-14-29-19/h3-8,12,18H,1-2,9-11,13-14H2
• InChIKey: OXNSCDKZSRTWRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4564002
• LogD (pH = 7.4): 2.4564002
• Log P: 2.4564002
• 摩尔折射率: 110.9029 cm^3
• 极化性: 41.94835 Å^3
• 极化表面积: 77.69 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: 0.69
• LOG S: -4.73
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6