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

• ChemBase编号: 328063
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1onc(n1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H23N3O5/c1-23-14-7-6-12(9-15(14)24-2)10-16-19-17(26-20-16)11-21-8-4-5-13(21)18(22)25-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3/t13-/m0/s1
• InChIKey: GOSBURIVBWCWOI-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8617817
• LogD (pH = 7.4): 1.9761297
• Log P: 1.9778008
• 摩尔折射率: 94.9565 cm^3
• 极化性: 36.34871 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.51
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 5