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

• ChemBase编号: 597398
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(nc(on1)CN1CC(c2c(ccc(c2)OC)OC)CC1)c1sccc1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1onc(n1)c1cccs1)OC
• InChI: InChI=1S/C19H21N3O3S/c1-23-14-5-6-16(24-2)15(10-14)13-7-8-22(11-13)12-18-20-19(21-25-18)17-4-3-9-26-17/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: AUGZHLHFBXXDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-(thiophen-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-(thiophen-2-yl)-1,2,4-oxadiazole
• 别名: 5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-3-(2-thienyl)-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): 1.4611764
• LogD (pH = 7.4): 3.0809324
• Log P: 3.4079268
• 摩尔折射率: 111.8788 cm^3
• 极化性: 38.960308 Å^3
• 极化表面积: 60.62 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: 3.12
• LOG S: -3.09
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4