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

• ChemBase编号: 863284
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2[C@H](C(=O)OC)CCC2)cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H20N4O4/c1-26-20(25)16-8-5-11-24(16)18-10-9-14(12-21-18)19-22-17(23-28-19)13-27-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3/t16-/m0/s1
• InChIKey: SAKTZMYFJUEJLD-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5998921
• LogD (pH = 7.4): 3.5999784
• Log P: 3.5999794
• 摩尔折射率: 113.0874 cm^3
• 极化性: 39.175304 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.91
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6