3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-ethyl-1,2,4-oxadiazole

• ChemBase编号: 628385
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(nc(on1)CC)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1noc(n1)CC)OC
• InChI: InChI=1S/C16H21N3O3/c1-4-15-17-16(18-22-15)19-8-7-11(10-19)13-9-12(20-2)5-6-14(13)21-3/h5-6,9,11H,4,7-8,10H2,1-3H3
• InChIKey: YWIUBNBJMIXTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-ethyl-1,2,4-oxadiazole
• 别名: 3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-5-ethyl-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): 2.8509324
• LogD (pH = 7.4): 2.8509338
• Log P: 2.8509338
• 摩尔折射率: 85.1503 cm^3
• 极化性: 31.39272 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.92
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5