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

• ChemBase编号: 593816
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H19N3O4S/c1-3-13-18-10(2)14(22-13)15(19)17-9-8-11-4-6-12(7-5-11)23(16,20)21/h4-7H,3,8-9H2,1-2H3,(H,17,19)(H2,16,20,21)
• InChIKey: OILNJLSRDHBKCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48358253
• LogD (pH = 7.4): 0.4830136
• Log P: 0.4835905
• 摩尔折射率: 85.8046 cm^3
• 极化性: 33.15756 Å^3
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.59
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 6