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

• ChemBase编号: 830448
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H18F2N2O3/c1-10-14(9-21-5-3-4-15(21)17(22)23-2)20-16(24-10)11-6-12(18)8-13(19)7-11/h6-8,15H,3-5,9H2,1-2H3/t15-/m0/s1
• InChIKey: VRFNCVFTWZKYLB-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1816232
• LogD (pH = 7.4): 2.6773973
• Log P: 2.6893725
• 摩尔折射率: 93.612 cm^3
• 极化性: 32.224632 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.87
• LOG S: -3.35
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4