2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 380848
• 分子式: C15H15Cl2N3O2
• 平均质量: 340.2045
• 单一同位素质量: 339.0541321
• SMILES: N(C(=O)COc1c(cc(cc1)Cl)Cl)(C(c1ncncc1)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C15H15Cl2N3O2/c1-10(13-5-6-18-9-19-13)20(2)15(21)8-22-14-4-3-11(16)7-12(14)17/h3-7,9-10H,8H2,1-2H3
• InChIKey: CRKBSAKOTCKOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.52891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5932333
• LogD (pH = 7.4): 2.5932553
• Log P: 2.5932555
• 摩尔折射率: 85.0796 cm^3
• 极化性: 33.04509 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.48
• LOG S: -2.94
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5