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

• ChemBase编号: 789686
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(c(nc(o1)C)C)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1oc(nc1C)C)C
• InChI: InChI=1S/C16H20N2O2S/c1-11-5-7-14(8-6-11)21-10-9-18(4)16(19)15-12(2)17-13(3)20-15/h5-8H,9-10H2,1-4H3
• InChIKey: BHJVVCYJAAVAIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0712388
• LogD (pH = 7.4): 2.0712397
• Log P: 2.0712397
• 摩尔折射率: 86.6412 cm^3
• 极化性: 32.60859 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: 2.45
• LOG S: -3.51
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5