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

• ChemBase编号: 722822
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1noc(c1)COc1ccccc1SC)C
• InChI: InChI=1S/C16H20N2O4S/c1-18(8-5-9-19)16(20)13-10-12(22-17-13)11-21-14-6-3-4-7-15(14)23-2/h3-4,6-7,10,19H,5,8-9,11H2,1-2H3
• InChIKey: FNSXVGBBAAPJNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5065118
• LogD (pH = 7.4): 1.5065118
• Log P: 1.5065118
• 摩尔折射率: 90.8697 cm^3
• 极化性: 34.182343 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: -0.1
• LOG S: -2.88
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8