N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 483997
• 分子式: C17H19N5O3S2
• 平均质量: 405.49446
• 单一同位素质量: 405.09293149
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C17H19N5O3S2/c1-22-11-19-20-17(22)27-8-7-18-16(23)13-9-12(25-21-13)10-24-14-5-3-4-6-15(14)26-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,23)
• InChIKey: JFJADGDBGYPQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[2-(methylthio)phenoxy]methyl}-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.170476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9121
• LogD (pH = 7.4): 1.9122268
• Log P: 1.912235
• 摩尔折射率: 109.4074 cm^3
• 极化性: 40.269978 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 0.89
• LOG S: -5.93
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8