N,N-dimethyl-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 385310
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1nc(oc1C)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H25N3O/c1-15-20(14-24-11-10-19(13-24)23(2)3)22-21(25-15)18-9-8-16-6-4-5-7-17(16)12-18/h4-9,12,19H,10-11,13-14H2,1-3H3
• InChIKey: JGHHKGYIGQLLDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29312393
• LogD (pH = 7.4): 1.0512781
• Log P: 3.1186607
• 摩尔折射率: 112.0751 cm^3
• 极化性: 41.161392 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.45
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4