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

• ChemBase编号: 657121
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc(c(o1)C)CN(CC1CN(C(=O)C1)CC)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nc(oc1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H27N3O2/c1-4-26-14-17(12-22(26)27)13-25(3)15-21-16(2)28-23(24-21)20-11-7-9-18-8-5-6-10-19(18)20/h5-11,17H,4,12-15H2,1-3H3
• InChIKey: FDCFZCNOEWGEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-[(methyl{[5-methyl-2-(1-naphthyl)-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): 0.15200855
• LogD (pH = 7.4): 1.9185281
• Log P: 2.6411169
• 摩尔折射率: 121.4328 cm^3
• 极化性: 44.472965 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: 3.3
• LOG S: -2.18
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5