N-[2-(benzylsulfanyl)ethyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 725716
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(c(onc1CC)C)C(=O)NCCSCc1ccccc1
• Canonical SMILES: CCc1noc(c1C(=O)NCCSCc1ccccc1)C
• InChI: InChI=1S/C16H20N2O2S/c1-3-14-15(12(2)20-18-14)16(19)17-9-10-21-11-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,17,19)
• InChIKey: ZFAVFELCMOIHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-3-ethyl-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.311089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8566322
• LogD (pH = 7.4): 2.8566387
• Log P: 2.8566391
• 摩尔折射率: 87.6309 cm^3
• 极化性: 32.69929 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.0
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 7