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

• ChemBase编号: 643060
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H22ClN3O/c1-12-16(11-21-8-7-15(10-21)20(2)3)19-17(22-12)13-5-4-6-14(18)9-13/h4-6,9,15H,7-8,10-11H2,1-3H3
• InChIKey: DFPBAJFXEHXXBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67709094
• LogD (pH = 7.4): 0.66658086
• Log P: 2.7332284
• 摩尔折射率: 100.4297 cm^3
• 极化性: 35.423733 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: 2.85
• LOG S: -2.96
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4