methyl (2S)-1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 740121
• 分子式: C17H16ClFN2O5
• 平均质量: 382.7707432
• 单一同位素质量: 382.07317752
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H16ClFN2O5/c1-24-17(23)13-3-2-6-21(13)16(22)12-8-26-15(20-12)9-25-14-5-4-10(19)7-11(14)18/h4-5,7-8,13H,2-3,6,9H2,1H3/t13-/m0/s1
• InChIKey: VQGLIQMEZWARJP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.227326
• LogD (pH = 7.4): 2.227326
• Log P: 2.227326
• 摩尔折射率: 88.8312 cm^3
• 极化性: 34.180782 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.0
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5