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

• ChemBase编号: 366438
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-17-8-10-20(11-9-17)24-26-22(18(2)29-24)16-27(14-19-6-4-3-5-7-19)15-21-12-13-23(28)25-21/h3-11,21H,12-16H2,1-2H3,(H,25,28)/t21-/m0/s1
• InChIKey: FVJXHMVLTPVLJH-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.194141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0805843
• LogD (pH = 7.4): 3.524408
• Log P: 3.7088647
• 摩尔折射率: 124.6521 cm^3
• 极化性: 44.611156 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.62
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7