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

• ChemBase编号: 438595
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(C1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C18H22N2O5/c1-4-24-17(21)15-11-25-18(19-15)20-8-7-12(10-20)14-9-13(22-2)5-6-16(14)23-3/h5-6,9,11-12H,4,7-8,10H2,1-3H3
• InChIKey: ZUARXGXTNMNDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.042798
• LogD (pH = 7.4): 3.042798
• Log P: 2.842798
• 摩尔折射率: 92.1052 cm^3
• 极化性: 34.969135 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7