3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]propanamide

• ChemBase编号: 856632
• 分子式: C16H19FN2O4S
• 平均质量: 354.3964632
• 单一同位素质量: 354.10495632
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O4S/c1-11-15(12(2)23-19-11)7-8-16(20)18-9-10-24(21,22)14-5-3-13(17)4-6-14/h3-6H,7-10H2,1-2H3,(H,18,20)
• InChIKey: WYULLCOREHZPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.990871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1046398
• LogD (pH = 7.4): 1.1046929
• Log P: 1.1046937
• 摩尔折射率: 87.6811 cm^3
• 极化性: 33.7777 Å^3
• 极化表面积: 89.27 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: 1
• Log P: 0.99
• LOG S: -2.63
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7