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

• ChemBase编号: 468876
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(nc(c(o1)C)CN(CC1CN(C(=O)C1)CC)C)c1cocc1
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nc(oc1C)c1cocc1)C
• InChI: InChI=1S/C17H23N3O3/c1-4-20-9-13(7-16(20)21)8-19(3)10-15-12(2)23-17(18-15)14-5-6-22-11-14/h5-6,11,13H,4,7-10H2,1-3H3
• InChIKey: RMPOAYOBHJYZPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6854633
• LogD (pH = 7.4): 0.07982714
• Log P: 0.7918857
• 摩尔折射率: 97.496 cm^3
• 极化性: 33.811874 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -0.03
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5