2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 491165
• 分子式: C14H14Cl2N2O2S
• 平均质量: 345.24416
• 单一同位素质量: 344.01530406
• SMILES: c1(C(N(C(=O)COc2c(cc(cc2)Cl)Cl)C)C)scnc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C14H14Cl2N2O2S/c1-9(13-6-17-8-21-13)18(2)14(19)7-20-12-4-3-10(15)5-11(12)16/h3-6,8-9H,7H2,1-2H3
• InChIKey: HWXIMBUASNVTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.535383
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0742707
• LogD (pH = 7.4): 3.0743363
• Log P: 3.074337
• 摩尔折射率: 83.8549 cm^3
• 极化性: 32.65323 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.64
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5