1-(2-fluoro-5-methanesulfonamidophenyl)-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 858193
• 分子式: C16H21FN4O4S
• 平均质量: 384.4257432
• 单一同位素质量: 384.12675439
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2noc(c2)CC(C)C)c(cc1)F)C
• Canonical SMILES: O=C(Nc1cc(ccc1F)NS(=O)(=O)C)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C16H21FN4O4S/c1-10(2)6-13-7-12(20-25-13)9-18-16(22)19-15-8-11(4-5-14(15)17)21-26(3,23)24/h4-5,7-8,10,21H,6,9H2,1-3H3,(H2,18,19,22)
• InChIKey: QTKLNQTWAZGCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• 别名: N-{4-fluoro-3-[({[(5-isobutylisoxazol-3-yl)methyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.683011
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2410634
• LogD (pH = 7.4): 1.2390872
• Log P: 1.2410897
• 摩尔折射率: 95.7497 cm^3
• 极化性: 36.194717 Å^3
• 极化表面积: 113.33 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: 3
• Log P: 1.93
• LOG S: -3.65
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6