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

• ChemBase编号: 523289
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(oc(nn1)C)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1nnc(o1)C)OC
• InChI: InChI=1S/C15H19N3O3/c1-10-16-17-15(21-10)18-7-6-11(9-18)13-8-12(19-2)4-5-14(13)20-3/h4-5,8,11H,6-7,9H2,1-3H3
• InChIKey: QEEILRLCWIMROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-methyl-1,3,4-oxadiazole
• 别名: 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-methyl-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): 1.4592754
• LogD (pH = 7.4): 1.4592758
• Log P: 1.4592758
• 摩尔折射率: 80.3602 cm^3
• 极化性: 29.564999 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.82
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4