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

• ChemBase编号: 359464
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(n(ccn1)C)SCCNC(=O)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)NCCSc1nccn1C)OC
• InChI: InChI=1S/C16H21N3O3S/c1-19-8-6-18-16(19)23-9-7-17-15(20)11-12-10-13(21-2)4-5-14(12)22-3/h4-6,8,10H,7,9,11H2,1-3H3,(H,17,20)
• InChIKey: WZYWRBFNZHXLIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.494453
• LogD (pH = 7.4): 1.6692072
• Log P: 1.6720936
• 摩尔折射率: 91.3868 cm^3
• 极化性: 35.186646 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.0
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 8