methyl (2S)-1-{3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 833029
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(c2nnc(o2)CCC(=O)N2[C@H](C(=O)OC)CCC2)c(oc(c1)C)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C17H21N3O5/c1-10-9-12(11(2)24-10)16-19-18-14(25-16)6-7-15(21)20-8-4-5-13(20)17(22)23-3/h9,13H,4-8H2,1-3H3/t13-/m0/s1
• InChIKey: PJGNSADOXCEGFD-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34879202
• LogD (pH = 7.4): 0.34879208
• Log P: 0.34879208
• 摩尔折射率: 99.9876 cm^3
• 极化性: 34.048855 Å^3
• 极化表面积: 98.67 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: 7
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.43
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 5