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

• ChemBase编号: 367607
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nc(oc1C)c1cccc(c1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-5-23-12-16(10-19(23)24)11-22(4)13-18-15(3)25-20(21-18)17-8-6-7-14(2)9-17/h6-9,16H,5,10-13H2,1-4H3
• InChIKey: UZXAZLJRHNGUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-[(methyl{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]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): -0.32888722
• LogD (pH = 7.4): 1.4381121
• Log P: 2.1650615
• 摩尔折射率: 110.0238 cm^3
• 极化性: 38.690704 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.62
• LOG S: -1.79
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5