(5S)-5-{[benzyl({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 501159
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C24H26FN3O3/c1-16-21(27-24(31-16)18-8-10-20(25)22(12-18)30-2)15-28(13-17-6-4-3-5-7-17)14-19-9-11-23(29)26-19/h3-8,10,12,19H,9,11,13-15H2,1-2H3,(H,26,29)/t19-/m0/s1
• InChIKey: HPZFUZQKPILEJE-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[benzyl({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{[benzyl({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-[(benzyl{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.983809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5550507
• LogD (pH = 7.4): 2.9970381
• Log P: 3.180474
• 摩尔折射率: 126.2905 cm^3
• 极化性: 45.00939 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.33
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7