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

• ChemBase编号: 544491
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)OC)CCC1)c1c(C)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C18H22N2O3/c1-12-7-4-5-8-14(12)17-19-15(13(2)23-17)11-20-10-6-9-16(20)18(21)22-3/h4-5,7-8,16H,6,9-11H2,1-3H3/t16-/m0/s1
• InChIKey: TYHFJTYRJPTJBR-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3389342
• LogD (pH = 7.4): 2.902393
• Log P: 2.9173899
• 摩尔折射率: 98.2204 cm^3
• 极化性: 34.561047 Å^3
• 极化表面积: 55.57 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: 2.76
• LOG S: -2.74
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4