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

• ChemBase编号: 468859
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1cc(no1)c1c(OC)cccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1onc(c1)c1ccccc1OC
• InChI: InChI=1S/C17H19N5O3S/c1-3-15-19-17(21-20-15)26-10-16(23)18-9-11-8-13(22-25-11)12-6-4-5-7-14(12)24-2/h4-8H,3,9-10H2,1-2H3,(H,18,23)(H,19,20,21)
• InChIKey: RGJQMXRPVWQMNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6795003
• LogD (pH = 7.4): 2.6241696
• Log P: 2.6802673
• 摩尔折射率: 100.5136 cm^3
• 极化性: 38.727837 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.33
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 8