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

• ChemBase编号: 461540
• 分子式: C15H18N2O4S
• 平均质量: 322.37942
• 单一同位素质量: 322.09872807
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1ccccc1SC)C
• InChI: InChI=1S/C15H18N2O4S/c1-17(7-8-18)15(19)12-9-11(21-16-12)10-20-13-5-3-4-6-14(13)22-2/h3-6,9,18H,7-8,10H2,1-2H3
• InChIKey: IYGMRDFRZLCOCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.446552
• LogD (pH = 7.4): 1.446552
• Log P: 1.446552
• 摩尔折射率: 86.0043 cm^3
• 极化性: 32.350273 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.59
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7