N-ethyl-3-{[3-(2-fluorophenyl)propyl]sulfamoyl}-N-methylbenzamide

• ChemBase编号: 564504
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)C)ccc1)NCCCc1c(F)cccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCCCc1ccccc1F)C
• InChI: InChI=1S/C19H23FN2O3S/c1-3-22(2)19(23)16-9-6-11-17(14-16)26(24,25)21-13-7-10-15-8-4-5-12-18(15)20/h4-6,8-9,11-12,14,21H,3,7,10,13H2,1-2H3
• InChIKey: OZSLGQZFQIJEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{[3-(2-fluorophenyl)propyl]sulfamoyl}-N-methylbenzamide
• IUPAC传统名: N-ethyl-3-{[3-(2-fluorophenyl)propyl]sulfamoyl}-N-methylbenzamide
• 别名: N-ethyl-3-({[3-(2-fluorophenyl)propyl]amino}sulfonyl)-N-methylbenzamide

理论计算性质

JChem

• 摩尔折射率: 100.918 cm^3
• 极化性: 38.761105 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.881973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.058142
• LogD (pH = 7.4): 3.056892
• Log P: 3.058158

Provided by Chembridge

• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.35