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

• ChemBase编号: 635570
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(nc(c(o1)C)CN(CC1NC(=O)CC1)C(C)C)c1cscc1
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C17H23N3O2S/c1-11(2)20(8-14-4-5-16(21)18-14)9-15-12(3)22-17(19-15)13-6-7-23-10-13/h6-7,10-11,14H,4-5,8-9H2,1-3H3,(H,18,21)
• InChIKey: FEKNIIHHMGCNLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.01593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16209379
• LogD (pH = 7.4): 1.5448622
• Log P: 2.0247953
• 摩尔折射率: 101.2715 cm^3
• 极化性: 35.60079 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.0
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5