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

• ChemBase编号: 650057
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1c(noc1CN1[C@H](C(=O)OC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H19N3O4/c1-21-12-7-5-11(6-8-12)15-17-14(23-18-15)10-19-9-3-4-13(19)16(20)22-2/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m0/s1
• InChIKey: YNCFRWATXYDAFS-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9348664
• LogD (pH = 7.4): 2.2062724
• Log P: 2.2111073
• 摩尔折射率: 94.5581 cm^3
• 极化性: 32.71004 Å^3
• 极化表面积: 77.69 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: 2.06
• LOG S: -1.42
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4