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

• ChemBase编号: 346062
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H23N3O4S/c1-4-15-16(13(3)24-20-15)17(21)18-10-5-11-19-25(22,23)14-8-6-12(2)7-9-14/h6-9,19H,4-5,10-11H2,1-3H3,(H,18,21)
• InChIKey: GSYDQAUIGFDAQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.403384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6483719
• LogD (pH = 7.4): 1.6480021
• Log P: 1.6483837
• 摩尔折射率: 96.8934 cm^3
• 极化性: 36.74222 Å^3
• 极化表面积: 101.3 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: 2
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7