N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 436176
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(nocc1)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccon1)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C16H18ClN3O2/c17-13-5-3-12(4-6-13)15(20-8-1-2-9-20)11-18-16(21)14-7-10-22-19-14/h3-7,10,15H,1-2,8-9,11H2,(H,18,21)
• InChIKey: CUNRXSQRWNPAIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.295921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9011497
• LogD (pH = 7.4): 2.3951952
• Log P: 2.6106849
• 摩尔折射率: 85.7508 cm^3
• 极化性: 32.48716 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.35
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5