2-(2,4-dichlorophenoxy)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 513115
• 分子式: C14H15Cl2N3O2S
• 平均质量: 360.2588
• 单一同位素质量: 359.0262031
• SMILES: c1(n(c(cn1)CNC(=O)COc1c(cc(cc1)Cl)Cl)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H15Cl2N3O2S/c1-19-10(7-18-14(19)22-2)6-17-13(20)8-21-12-4-3-9(15)5-11(12)16/h3-5,7H,6,8H2,1-2H3,(H,17,20)
• InChIKey: WGCGBTMVJVUHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.72013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8857641
• LogD (pH = 7.4): 2.9791484
• Log P: 2.980528
• 摩尔折射率: 89.5081 cm^3
• 极化性: 34.65206 Å^3
• 极化表面积: 56.15 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: 2.97
• LOG S: -4.36
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6