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

• ChemBase编号: 410988
• 分子式: C18H21FN2O4S
• 平均质量: 380.4337432
• 单一同位素质量: 380.12060638
• SMILES: S(=O)(=O)(NCC(c1c(F)cccc1)O)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCC(c1ccccc1F)O)C
• InChI: InChI=1S/C18H21FN2O4S/c1-3-21(2)18(23)13-7-6-8-14(11-13)26(24,25)20-12-17(22)15-9-4-5-10-16(15)19/h4-11,17,20,22H,3,12H2,1-2H3
• InChIKey: AFJHHCMYTVZZOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.872705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6945767
• LogD (pH = 7.4): 1.6932999
• Log P: 1.6945932
• 摩尔折射率: 97.5245 cm^3
• 极化性: 37.582306 Å^3
• 极化表面积: 86.71 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: 1.38
• LOG S: -3.15
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6