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

• ChemBase编号: 434137
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(nc(c(o1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1)c1cscc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1cscc1)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-15-19(23-21(26-15)17-9-10-27-14-17)13-24(11-16-5-3-2-4-6-16)12-18-7-8-20(25)22-18/h2-6,9-10,14,18H,7-8,11-13H2,1H3,(H,22,25)/t18-/m0/s1
• InChIKey: AKCQWQYUQKKJEP-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3576082
• LogD (pH = 7.4): 2.7949905
• Log P: 2.9758854
• 摩尔折射率: 116.7167 cm^3
• 极化性: 41.500683 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: 2.98
• LOG S: -3.07
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7