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

• ChemBase编号: 494367
• 分子式: C14H13Cl2N3O2
• 平均质量: 326.17792
• 单一同位素质量: 325.03848203
• SMILES: c1(cc(ccc1OCC(=O)NCCc1nccnc1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCc1cnccn1
• InChI: InChI=1S/C14H13Cl2N3O2/c15-10-1-2-13(12(16)7-10)21-9-14(20)19-4-3-11-8-17-5-6-18-11/h1-2,5-8H,3-4,9H2,(H,19,20)
• InChIKey: XGJXWDULWYQIFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5259892
• LogD (pH = 7.4): 1.5259928
• Log P: 1.5259936
• 摩尔折射率: 79.4103 cm^3
• 极化性: 31.215038 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.23
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6