2-(2,4-dichlorophenoxy)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 602310
• 分子式: C14H13Cl2N3O2
• 平均质量: 326.17792
• 单一同位素质量: 325.03848203
• SMILES: n1c(cnc(c1)C)CNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(NCc1cnc(cn1)C)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H13Cl2N3O2/c1-9-5-18-11(6-17-9)7-19-14(20)8-21-13-3-2-10(15)4-12(13)16/h2-6H,7-8H2,1H3,(H,19,20)
• InChIKey: OLUKDLQIMZLFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.284003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4203352
• LogD (pH = 7.4): 1.4203005
• Log P: 1.420351
• 摩尔折射率: 79.3024 cm^3
• 极化性: 31.141478 Å^3
• 极化表面积: 64.11 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: 2.08
• LOG S: -3.35
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5