2-fluoro-N-[1-(4-methoxyphenyl)propyl]-5-sulfamoylbenzamide

• ChemBase编号: 354669
• 分子式: C17H19FN2O4S
• 平均质量: 366.4071632
• 单一同位素质量: 366.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2ccc(cc2)OC)CC)c(cc1)F)N
• Canonical SMILES: CCC(c1ccc(cc1)OC)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H19FN2O4S/c1-3-16(11-4-6-12(24-2)7-5-11)20-17(21)14-10-13(25(19,22)23)8-9-15(14)18/h4-10,16H,3H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: HCPFNVXKSJVAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[1-(4-methoxyphenyl)propyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[1-(4-methoxyphenyl)propyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[1-(4-methoxyphenyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.30216
• LogD (pH = 7.4): 2.2994878
• Log P: 2.302194
• 摩尔折射率: 92.426 cm^3
• 极化性: 35.81025 Å^3
• 极化表面积: 98.49 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6