3-{[2-(3-fluorophenyl)ethyl]sulfamoyl}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 412155
• 分子式: C18H21FN2O4S
• 平均质量: 380.4337432
• 单一同位素质量: 380.12060638
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCOC)ccc1)NCCc1cc(F)ccc1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)S(=O)(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C18H21FN2O4S/c1-25-11-10-20-18(22)15-5-3-7-17(13-15)26(23,24)21-9-8-14-4-2-6-16(19)12-14/h2-7,12-13,21H,8-11H2,1H3,(H,20,22)
• InChIKey: CYUIHSPMVPEOOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9861137
• LogD (pH = 7.4): 1.9848671
• Log P: 1.9861298
• 摩尔折射率: 97.7152 cm^3
• 极化性: 37.65627 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.91
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8