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

• ChemBase编号: 509077
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)OC)CCC1)c1cocc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C15H18N2O4/c1-10-12(16-14(21-10)11-5-7-20-9-11)8-17-6-3-4-13(17)15(18)19-2/h5,7,9,13H,3-4,6,8H2,1-2H3/t13-/m0/s1
• InChIKey: KBVCUUODPBDMMG-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-(3-furyl)-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): 1.0754008
• LogD (pH = 7.4): 1.5337116
• Log P: 1.544214
• 摩尔折射率: 85.6926 cm^3
• 极化性: 29.708616 Å^3
• 极化表面积: 68.71 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: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.46
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 4