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

• ChemBase编号: 557134
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H21N3O4S/c1-3-13-11-15(19-23-13)16(20)17-9-4-10-18-24(21,22)14-7-5-12(2)6-8-14/h5-8,11,18H,3-4,9-10H2,1-2H3,(H,17,20)
• InChIKey: UADWDYCBFWJGEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.39973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7248456
• LogD (pH = 7.4): 1.7244656
• Log P: 1.7248504
• 摩尔折射率: 91.827 cm^3
• 极化性: 34.991764 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: 1.45
• LOG S: -3.0
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7