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

• ChemBase编号: 626776
• 分子式: C14H14Cl2N2O2S
• 平均质量: 345.24416
• 单一同位素质量: 344.01530406
• SMILES: n1c(c(sc1C)CNC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(NCc1sc(nc1C)C)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H14Cl2N2O2S/c1-8-13(21-9(2)18-8)6-17-14(19)7-20-12-4-3-10(15)5-11(12)16/h3-5H,6-7H2,1-2H3,(H,17,19)
• InChIKey: VDRVSBNOZIGYGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6869068
• LogD (pH = 7.4): 2.688486
• Log P: 2.688521
• 摩尔折射率: 83.5716 cm^3
• 极化性: 32.496983 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.46
• LOG S: -4.67
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5