2-(3-chloro-4-hydroxyphenyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 429862
• 分子式: C13H15ClN4O2S
• 平均质量: 326.8018
• 单一同位素质量: 326.06042442
• SMILES: n1c([nH]nc1C)SCCNC(=O)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C13H15ClN4O2S/c1-8-16-13(18-17-8)21-5-4-15-12(20)7-9-2-3-11(19)10(14)6-9/h2-3,6,19H,4-5,7H2,1H3,(H,15,20)(H,16,17,18)
• InChIKey: SGRVKXXCQYMYFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7945056
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4013252
• LogD (pH = 7.4): 2.248423
• Log P: 2.4035165
• 摩尔折射率: 84.8805 cm^3
• 极化性: 31.819141 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.0
• LOG S: -1.86
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6