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

• ChemBase编号: 707048
• 分子式: C15H16Cl2N2O2S
• 平均质量: 359.27074
• 单一同位素质量: 358.03095412
• SMILES: n1c(c(sc1)CCN(C(=O)COc1c(cc(cc1)Cl)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H16Cl2N2O2S/c1-10-14(22-9-18-10)5-6-19(2)15(20)8-21-13-4-3-11(16)7-12(13)17/h3-4,7,9H,5-6,8H2,1-2H3
• InChIKey: RZPWMTNUDZHDFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.612122
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0774655
• LogD (pH = 7.4): 3.0777893
• Log P: 3.0777934
• 摩尔折射率: 88.893 cm^3
• 极化性: 34.399918 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.72
• LOG S: -4.14
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6