2-fluoro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 770157
• 分子式: C17H14FN3O4S
• 平均质量: 375.3741632
• 单一同位素质量: 375.06890516
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2noc(c2)c2ccccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H14FN3O4S/c18-15-7-6-13(26(19,23)24)9-14(15)17(22)20-10-12-8-16(25-21-12)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,22)(H2,19,23,24)
• InChIKey: JPFRKCKTRKVYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[(5-phenylisoxazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.550624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.533977
• LogD (pH = 7.4): 1.5313023
• Log P: 1.5340117
• 摩尔折射率: 92.9535 cm^3
• 极化性: 36.53069 Å^3
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.12
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 5