2-(2,4-dichlorophenoxy)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 661192
• 分子式: C16H19Cl2N3O2
• 平均质量: 356.24696
• 单一同位素质量: 355.08543222
• SMILES: n1(c(ncc1)CCCN(C(=O)COc1c(cc(cc1)Cl)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C16H19Cl2N3O2/c1-20-9-7-19-15(20)4-3-8-21(2)16(22)11-23-14-6-5-12(17)10-13(14)18/h5-7,9-10H,3-4,8,11H2,1-2H3
• InChIKey: SQELCENOSWEDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.615314
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8370146
• LogD (pH = 7.4): 2.532025
• Log P: 2.5705762
• 摩尔折射率: 91.0765 cm^3
• 极化性: 35.24316 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.52
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7