N-[3-(4-ethoxyphenyl)propyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 481014
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CCCNC(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C17H24N4O2S/c1-3-15-19-17(21-20-15)24-12-16(22)18-11-5-6-13-7-9-14(10-8-13)23-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: XSIZPGOVPXHSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-ethoxyphenyl)propyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[3-(4-ethoxyphenyl)propyl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[3-(4-ethoxyphenyl)propyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.246377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3409214
• LogD (pH = 7.4): 3.2855918
• Log P: 3.3416882
• 摩尔折射率: 98.5345 cm^3
• 极化性: 37.30425 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.43
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10