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

• ChemBase编号: 623077
• 分子式: C15H17Cl2N3O2S
• 平均质量: 374.28538
• 单一同位素质量: 373.04185316
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C15H17Cl2N3O2S/c1-10-13(20-9-19-10)8-23-5-4-18-15(21)7-22-14-3-2-11(16)6-12(14)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,18,21)(H,19,20)
• InChIKey: HUQLRPRNOKPMAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.478709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3296634
• LogD (pH = 7.4): 2.0590477
• Log P: 2.1084387
• 摩尔折射率: 94.2998 cm^3
• 极化性: 36.484726 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.06
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8