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

• ChemBase编号: 700192
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N)CCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCC[C@H]1C(=O)N)F
• InChI: InChI=1S/C17H20FN3O3/c1-10-14(9-21-7-3-4-15(21)16(19)22)20-17(24-10)12-8-11(23-2)5-6-13(12)18/h5-6,8,15H,3-4,7,9H2,1-2H3,(H2,19,22)/t15-/m0/s1
• InChIKey: NTNLLGDVXVUUMV-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.813471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40999576
• LogD (pH = 7.4): 1.3863689
• Log P: 1.4361626
• 摩尔折射率: 96.9119 cm^3
• 极化性: 33.627758 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: 1.68
• LOG S: -1.71
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4