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

• ChemBase编号: 381679
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: n1c(noc1CN1CC(c2c(ccc(c2)OC)OC)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C22H23N3O5/c1-26-16-4-6-18(27-2)17(10-16)15-7-8-25(11-15)12-21-23-22(24-30-21)14-3-5-19-20(9-14)29-13-28-19/h3-6,9-10,15H,7-8,11-13H2,1-2H3
• InChIKey: ZXVSAQPNIPXGON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3201101
• LogD (pH = 7.4): 3.0144467
• Log P: 3.4553947
• 摩尔折射率: 120.7558 cm^3
• 极化性: 42.751606 Å^3
• 极化表面积: 79.08 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: 8
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.4
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 4