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

• ChemBase编号: 514727
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(nc(c(o1)C)CN1[C@H](CO)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCC[C@H]1CO
• InChI: InChI=1S/C18H24N2O3/c1-3-22-17-9-5-4-8-15(17)18-19-16(13(2)23-18)11-20-10-6-7-14(20)12-21/h4-5,8-9,14,21H,3,6-7,10-12H2,1-2H3/t14-/m0/s1
• InChIKey: XIAFAPSVCHGLBK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.111923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24061458
• LogD (pH = 7.4): 1.5106784
• Log P: 2.1369367
• 摩尔折射率: 99.7545 cm^3
• 极化性: 35.173374 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.6
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4