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

• ChemBase编号: 706831
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2[C@H](C(=O)OC)CCC2)cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H22N4O4/c1-27-16-8-5-14(6-9-16)12-18-23-20(29-24-18)15-7-10-19(22-13-15)25-11-3-4-17(25)21(26)28-2/h5-10,13,17H,3-4,11-12H2,1-2H3/t17-/m0/s1
• InChIKey: HWOARBVOPMGGPX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidine-2-carboxylate
• 别名: methyl 1-{5-[3-(4-methoxybenzyl)-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): 3.7217855
• LogD (pH = 7.4): 3.721872
• Log P: 3.7218733
• 摩尔折射率: 118.3104 cm^3
• 极化性: 40.930447 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: 3.03
• LOG S: -5.1
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 5