2-(2,4-dichlorophenoxy)-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 437584
• 分子式: C15H14Cl2N2O2
• 平均质量: 325.18986
• 单一同位素质量: 324.04323306
• SMILES: c1(cc(ccc1OCC(=O)NCCc1ccncc1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCc1ccncc1
• InChI: InChI=1S/C15H14Cl2N2O2/c16-12-1-2-14(13(17)9-12)21-10-15(20)19-8-5-11-3-6-18-7-4-11/h1-4,6-7,9H,5,8,10H2,(H,19,20)
• InChIKey: LOFSXGJEHOEZNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-[2-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.349253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5975475
• LogD (pH = 7.4): 2.712106
• Log P: 2.7138426
• 摩尔折射率: 82.145 cm^3
• 极化性: 32.06826 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.78
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6