N,5-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 713373
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(C(=O)N(CCSc2ccc(cc2)C)C)ncoc1C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1ncoc1C)C
• InChI: InChI=1S/C15H18N2O2S/c1-11-4-6-13(7-5-11)20-9-8-17(3)15(18)14-12(2)19-10-16-14/h4-7,10H,8-9H2,1-3H3
• InChIKey: YFPNTQAKKMYHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,3-oxazole-4-carboxamide
• 别名: N,5-dimethyl-N-{2-[(4-methylphenyl)thio]ethyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4822152
• LogD (pH = 7.4): 2.4822152
• Log P: 2.4822152
• 摩尔折射率: 82.5092 cm^3
• 极化性: 30.846077 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.8
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5