(2S)-N-[4-(3-fluorophenyl)phenyl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 539929
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: N1([C@H](C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)Cc1onc(c1)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)[C@@H]1CCCN1Cc1onc(c1)C
• InChI: InChI=1S/C22H22FN3O2/c1-15-12-20(28-25-15)14-26-11-3-6-21(26)22(27)24-19-9-7-16(8-10-19)17-4-2-5-18(23)13-17/h2,4-5,7-10,12-13,21H,3,6,11,14H2,1H3,(H,24,27)/t21-/m0/s1
• InChIKey: QZPRXKPTPUCCSC-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-1-[(3-methylisoxazol-5-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.306159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4258928
• LogD (pH = 7.4): 3.5715
• Log P: 3.6505256
• 摩尔折射率: 107.5125 cm^3
• 极化性: 41.297184 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.09
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5