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

• ChemBase编号: 689723
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(n(ccn1)C)SCCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCSc1nccn1C
• InChI: InChI=1S/C17H21N3O3S/c1-3-15(21)13-4-6-14(7-5-13)23-12-16(22)18-9-11-24-17-19-8-10-20(17)2/h4-8,10H,3,9,11-12H2,1-2H3,(H,18,22)
• InChIKey: WPTLPACVZWBHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(4-propanoylphenoxy)acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.555773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7505426
• LogD (pH = 7.4): 1.9252968
• Log P: 1.9281833
• 摩尔折射率: 94.7303 cm^3
• 极化性: 36.40649 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.63
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 9