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

• ChemBase编号: 366793
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: c1(C(=O)N(CCS(=O)(=O)c2ccc(cc2)C)CC)c(onc1CC)C
• Canonical SMILES: CCN(C(=O)c1c(C)onc1CC)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O4S/c1-5-16-17(14(4)24-19-16)18(21)20(6-2)11-12-25(22,23)15-9-7-13(3)8-10-15/h7-10H,5-6,11-12H2,1-4H3
• InChIKey: HEDBGYSCKSQGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-diethyl-5-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: N,3-diethyl-5-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1,2-oxazole-4-carboxamide
• 别名: N,3-diethyl-5-methyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 19.124622
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.331692
• LogD (pH = 7.4): 2.331699
• Log P: 2.331699
• 摩尔折射率: 98.1257 cm^3
• 极化性: 37.421234 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.19
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7