2-(2,4-dichlorophenoxy)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 727974
• 分子式: C16H16Cl2N2O3
• 平均质量: 355.21584
• 单一同位素质量: 354.05379774
• SMILES: c1(onc(c1)C)C1N(C(=O)COc2c(cc(cc2)Cl)Cl)CCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C16H16Cl2N2O3/c1-10-7-15(23-19-10)13-3-2-6-20(13)16(21)9-22-14-5-4-11(17)8-12(14)18/h4-5,7-8,13H,2-3,6,9H2,1H3
• InChIKey: MRCIGGWCATUIGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-{1-[(2,4-dichlorophenoxy)acetyl]-2-pyrrolidinyl}-3-methylisoxazole

理论计算性质

JChem

• Acid pKa: 16.489725
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7480068
• LogD (pH = 7.4): 2.748011
• Log P: 2.748011
• 摩尔折射率: 87.5658 cm^3
• 极化性: 33.739334 Å^3
• 极化表面积: 55.57 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: 2.68
• LOG S: -4.08
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4