(2S)-1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 660460
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C17H20FN3O3/c1-10-13(9-21-7-3-4-14(21)16(19)22)20-17(24-10)11-5-6-12(18)15(8-11)23-2/h5-6,8,14H,3-4,7,9H2,1-2H3,(H2,19,22)/t14-/m0/s1
• InChIKey: PFWKJGNRWFPMNR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.374103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33951965
• LogD (pH = 7.4): 1.3772815
• Log P: 1.4361626
• 摩尔折射率: 96.9119 cm^3
• 极化性: 33.620247 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.96
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4