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

• ChemBase编号: 473636
• 分子式: C14H14Cl2N2O2S
• 平均质量: 345.24416
• 单一同位素质量: 344.01530406
• SMILES: n1csc(c1)CC(NC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: CC(Cc1cncs1)NC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H14Cl2N2O2S/c1-9(4-11-6-17-8-21-11)18-14(19)7-20-13-3-2-10(15)5-12(13)16/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,19)
• InChIKey: YVTKLHOSVBRSIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.072496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.139224
• LogD (pH = 7.4): 3.1393201
• Log P: 3.1393223
• 摩尔折射率: 83.8236 cm^3
• 极化性: 32.653477 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: 3.01
• LOG S: -4.29
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6