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

• ChemBase编号: 327317
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H19ClN2O3/c1-11-14(10-20-8-4-7-15(20)17(21)22-2)19-16(23-11)12-5-3-6-13(18)9-12/h3,5-6,9,15H,4,7-8,10H2,1-2H3/t15-/m0/s1
• InChIKey: SGLOUMLTERWYJS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-(3-chlorophenyl)-5-methyl-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): 2.4572303
• LogD (pH = 7.4): 2.9942555
• Log P: 3.0080132
• 摩尔折射率: 97.984 cm^3
• 极化性: 34.681522 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: 3.29
• LOG S: -3.37
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4