N-(2-fluoroethyl)-3-{[2-(5-methylthiophen-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 447966
• 分子式: C16H19FN2O3S2
• 平均质量: 370.4620632
• 单一同位素质量: 370.0821127
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCF)ccc1)NCCc1sc(cc1)C
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCCc1ccc(s1)C
• InChI: InChI=1S/C16H19FN2O3S2/c1-12-5-6-14(23-12)7-9-19-24(21,22)15-4-2-3-13(11-15)16(20)18-10-8-17/h2-6,11,19H,7-10H2,1H3,(H,18,20)
• InChIKey: SQWUIUVLAOMQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-{[2-(5-methylthiophen-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-{[2-(5-methylthiophen-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(2-fluoroethyl)-3-({[2-(5-methyl-2-thienyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.882995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6501193
• LogD (pH = 7.4): 2.6488724
• Log P: 2.6501353
• 摩尔折射率: 93.1121 cm^3
• 极化性: 35.609367 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7