methyl (2S)-1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 501011
• 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)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H16ClFN2O5/c1-24-17(23)14-3-2-6-21(14)16(22)13-8-11(26-20-13)9-25-15-5-4-10(19)7-12(15)18/h4-5,7-8,14H,2-3,6,9H2,1H3/t14-/m0/s1
• InChIKey: PIXOYYPVDPEOKZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4968147
• LogD (pH = 7.4): 2.4968147
• Log P: 2.4968147
• 摩尔折射率: 90.1143 cm^3
• 极化性: 34.184837 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: 2.46
• LOG S: -4.54
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5