methyl (2S)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 516746
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)OC)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C19H24N2O4/c1-4-24-17-10-6-5-8-14(17)18-20-15(13(2)25-18)12-21-11-7-9-16(21)19(22)23-3/h5-6,8,10,16H,4,7,9,11-12H2,1-3H3/t16-/m0/s1
• InChIKey: RKDPTXZRFBWGPY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0781913
• LogD (pH = 7.4): 2.5904393
• Log P: 2.6031053
• 摩尔折射率: 104.391 cm^3
• 极化性: 37.165607 Å^3
• 极化表面积: 64.8 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: 2.55
• LOG S: -2.92
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4