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

• ChemBase编号: 557481
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1noc(c1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1noc(c1)C
• InChI: InChI=1S/C15H19N3O4S/c1-11-4-6-13(7-5-11)23(20,21)17-9-3-8-16-15(19)14-10-12(2)22-18-14/h4-7,10,17H,3,8-9H2,1-2H3,(H,16,19)
• InChIKey: OAMDFSFXXOAGAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.399879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2023232
• LogD (pH = 7.4): 1.2019434
• Log P: 1.2023281
• 摩尔折射率: 87.303 cm^3
• 极化性: 33.16344 Å^3
• 极化表面积: 101.3 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: 0.92
• LOG S: -2.45
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6