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

• ChemBase编号: 403978
• 分子式: C14H15Cl2N3O2
• 平均质量: 328.1938
• 单一同位素质量: 327.0541321
• SMILES: n1c([nH]cc1C)CN(C(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C14H15Cl2N3O2/c1-9-6-17-13(18-9)7-19(2)14(20)8-21-12-4-3-10(15)5-11(12)16/h3-6H,7-8H2,1-2H3,(H,17,18)
• InChIKey: GEZRPNQECLGAAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.998295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3241323
• LogD (pH = 7.4): 1.9333819
• Log P: 1.9525964
• 摩尔折射率: 81.3169 cm^3
• 极化性: 31.588364 Å^3
• 极化表面积: 58.22 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: 2.05
• LOG S: -3.34
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5