N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-N-(1,2-oxazol-5-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 491118
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(Cc1oncc1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C17H17N3O4S/c1-20(10-12-7-8-18-23-12)17(21)14-9-13(24-19-14)11-22-15-5-3-4-6-16(15)25-2/h3-9H,10-11H2,1-2H3
• InChIKey: IGIZDCGNFSYZJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1456733
• LogD (pH = 7.4): 2.1456738
• Log P: 2.1456738
• 摩尔折射率: 95.6441 cm^3
• 极化性: 35.482254 Å^3
• 极化表面积: 81.6 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: 0
• Log P: -0.05
• LOG S: -3.09
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 7