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

• ChemBase编号: 586537
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C23H24ClN3O2/c1-16-21(26-23(29-16)18-7-9-19(24)10-8-18)15-27(13-17-5-3-2-4-6-17)14-20-11-12-22(28)25-20/h2-10,20H,11-15H2,1H3,(H,25,28)/t20-/m0/s1
• InChIKey: DNCGBDLLTALLQF-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1731596
• LogD (pH = 7.4): 3.61573
• Log P: 3.799488
• 摩尔折射率: 124.4157 cm^3
• 极化性: 44.69935 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: 3.79
• LOG S: -3.81
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7