1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 731199
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)N(C)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-20(14-25-12-11-16(13-25)24(2)3)23-22(27-15)19-9-10-21(26-4)18-8-6-5-7-17(18)19/h5-10,16H,11-14H2,1-4H3
• InChIKey: GIDMERUCSBICHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46346262
• LogD (pH = 7.4): 0.8871236
• Log P: 2.9609892
• 摩尔折射率: 118.5383 cm^3
• 极化性: 43.642147 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.8
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5