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

• ChemBase编号: 596788
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-11-16(10-21-7-6-15(9-21)19-12(2)22)20-17(23-11)13-4-3-5-14(18)8-13/h3-5,8,15H,6-7,9-10H2,1-2H3,(H,19,22)
• InChIKey: IWXJYXIFMFJCNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.22036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11665702
• LogD (pH = 7.4): 1.5550228
• Log P: 1.7364467
• 摩尔折射率: 99.8042 cm^3
• 极化性: 35.11613 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.04
• LOG S: -3.38
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4