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

• ChemBase编号: 729873
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: c1(C(=O)N(C(C)C)CCO)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1ccccc1SC)C(C)C
• InChI: InChI=1S/C17H22N2O4S/c1-12(2)19(8-9-20)17(21)14-10-13(23-18-14)11-22-15-6-4-5-7-16(15)24-3/h4-7,10,12,20H,8-9,11H2,1-3H3
• InChIKey: QJDDFESJINXSKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.219935
• LogD (pH = 7.4): 2.219935
• Log P: 2.219935
• 摩尔折射率: 95.1717 cm^3
• 极化性: 36.015686 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.23
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8