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

• ChemBase编号: 770550
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(nc(c(o1)C)CN1CC(N(C(=O)C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)N(C1CCN(C1)Cc1nc(oc1C)c1ccccc1Cl)C
• InChI: InChI=1S/C18H22ClN3O2/c1-12-17(11-22-9-8-14(10-22)21(3)13(2)23)20-18(24-12)15-6-4-5-7-16(15)19/h4-7,14H,8-11H2,1-3H3
• InChIKey: AHZXVZHOXWHVFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16196668
• LogD (pH = 7.4): 1.7063848
• Log P: 1.9601228
• 摩尔折射率: 104.7009 cm^3
• 极化性: 36.97199 Å^3
• 极化表面积: 49.58 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: 1.72
• LOG S: -3.21
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4