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

• ChemBase编号: 520924
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H17N5O3S/c1-10-18-15(20-19-10)8-17-16(22)12-7-11(24-21-12)9-23-13-5-3-4-6-14(13)25-2/h3-7H,8-9H2,1-2H3,(H,17,22)(H,18,19,20)
• InChIKey: WICDQHDTAZIEQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.044604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9678891
• LogD (pH = 7.4): 1.9588847
• Log P: 1.9683459
• 摩尔折射率: 96.2408 cm^3
• 极化性: 35.35436 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.28
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7