2-(2,4-dichlorophenoxy)-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]acetamide

• ChemBase编号: 641722
• 分子式: C14H16Cl2N4O2
• 平均质量: 343.20844
• 单一同位素质量: 342.06503113
• SMILES: n1c(n(nc1C)CCNC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCn1nc(nc1C)C
• InChI: InChI=1S/C14H16Cl2N4O2/c1-9-18-10(2)20(19-9)6-5-17-14(21)8-22-13-4-3-11(15)7-12(13)16/h3-4,7H,5-6,8H2,1-2H3,(H,17,21)
• InChIKey: NGKHECKACQTFEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.297662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0871031
• LogD (pH = 7.4): 2.0880203
• Log P: 2.0880325
• 摩尔折射率: 96.1659 cm^3
• 极化性: 32.498962 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.41
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6