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

• ChemBase编号: 687328
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H17N5O3S/c1-25-7-6-18-16(22)15-8-14(24-20-15)9-23-13-4-2-12(3-5-13)21-11-17-10-19-21/h2-5,8,10-11H,6-7,9H2,1H3,(H,18,22)
• InChIKey: CQZLPWRKFSAIEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.476331
• LogD (pH = 7.4): 1.4764211
• Log P: 1.4764289
• 摩尔折射率: 96.7181 cm^3
• 极化性: 36.086006 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.72
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7