3-(2-chlorophenyl)-N-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 818266
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(NC(=O)N2CC(c3c(Cl)cccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)Nc1c(C)noc1C
• InChI: InChI=1S/C16H18ClN3O2/c1-10-15(11(2)22-19-10)18-16(21)20-8-7-12(9-20)13-5-3-4-6-14(13)17/h3-6,12H,7-9H2,1-2H3,(H,18,21)
• InChIKey: CCXPDEMYERVIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
• 别名: 3-(2-chlorophenyl)-N-(3,5-dimethylisoxazol-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.714654
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5288422
• LogD (pH = 7.4): 2.5286586
• Log P: 2.5288587
• 摩尔折射率: 87.4867 cm^3
• 极化性: 32.15342 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.51
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2