5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-ethyl-4-methyl-1,3-oxazole

• ChemBase编号: 369190
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(nc(o1)CC)C
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1oc(nc1C)CC)OC
• InChI: InChI=1S/C19H24N2O4/c1-5-17-20-12(2)18(25-17)19(22)21-9-8-13(11-21)15-10-14(23-3)6-7-16(15)24-4/h6-7,10,13H,5,8-9,11H2,1-4H3
• InChIKey: QRDMEQBKRIDMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-ethyl-4-methyl-1,3-oxazole
• IUPAC传统名: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-ethyl-4-methyl-1,3-oxazole
• 别名: 5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-ethyl-4-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6773325
• LogD (pH = 7.4): 1.6773332
• Log P: 1.6773332
• 摩尔折射率: 94.2098 cm^3
• 极化性: 35.815002 Å^3
• 极化表面积: 64.8 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: 0.93
• LOG S: -2.51
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5