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

• ChemBase编号: 507406
• 分子式: C17H17FN2O5
• 平均质量: 348.3256832
• 单一同位素质量: 348.11214987
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)nc(oc1)COc1ccc(F)cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN2O5/c1-23-17(22)14-3-2-8-20(14)16(21)13-9-25-15(19-13)10-24-12-6-4-11(18)5-7-12/h4-7,9,14H,2-3,8,10H2,1H3/t14-/m0/s1
• InChIKey: HGSNBVYFWAQCOL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-({2-[(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): 1.6232814
• LogD (pH = 7.4): 1.6232814
• Log P: 1.6232814
• 摩尔折射率: 84.0264 cm^3
• 极化性: 32.20007 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: 1.51
• LOG S: -3.1
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5