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

• ChemBase编号: 824533
• 分子式: C29H29N3O2
• 平均质量: 451.55946
• 单一同位素质量: 451.22597718
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H29N3O2/c1-21-27(20-32(18-22-8-4-2-5-9-22)19-26-16-17-28(33)30-26)31-29(34-21)25-14-12-24(13-15-25)23-10-6-3-7-11-23/h2-15,26H,16-20H2,1H3,(H,30,33)/t26-/m0/s1
• InChIKey: BCTRQDIAGHXULS-SANMLTNESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.148473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.216358
• LogD (pH = 7.4): 4.658918
• Log P: 4.8426685
• 摩尔折射率: 144.7471 cm^3
• 极化性: 53.863743 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -4.95
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8