2-(2,4-dichlorophenoxy)-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 563443
• 分子式: C14H15Cl2N3O2S
• 平均质量: 360.2588
• 单一同位素质量: 359.0262031
• SMILES: c1(nc(cs1)CNC(=O)COc1c(cc(cc1)Cl)Cl)N(C)C
• Canonical SMILES: O=C(NCc1csc(n1)N(C)C)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H15Cl2N3O2S/c1-19(2)14-18-10(8-22-14)6-17-13(20)7-21-12-4-3-9(15)5-11(12)16/h3-5,8H,6-7H2,1-2H3,(H,17,20)
• InChIKey: DCNQNCQQSZBZNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.529897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.174998
• LogD (pH = 7.4): 3.1753786
• Log P: 3.1754124
• 摩尔折射率: 88.135 cm^3
• 极化性: 33.80895 Å^3
• 极化表面积: 54.46 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: 2.44
• LOG S: -3.91
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6