2-fluoro-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-5-sulfamoylbenzamide

• ChemBase编号: 332974
• 分子式: C17H17FN2O3S
• 平均质量: 348.3918832
• 单一同位素质量: 348.09439163
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C/C=C/c2ccccc2)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H17FN2O3S/c1-20(11-5-8-13-6-3-2-4-7-13)17(21)15-12-14(24(19,22)23)9-10-16(15)18/h2-10,12H,11H2,1H3,(H2,19,22,23)/b8-5+
• InChIKey: BGFPBZVPCNLOJX-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.3516443
• Log P: 2.3543596
• 摩尔折射率: 92.2353 cm^3
• 极化性: 34.92056 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.549646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3543253

Provided by Chembridge

• Log P: 1.21
• LOG S: -2.77
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1