3-{[2-(3-fluorophenyl)ethyl]sulfamoyl}-N-methyl-N-propylbenzamide

• ChemBase编号: 563853
• 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(CCC)C)ccc1)NCCc1cc(F)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)S(=O)(=O)NCCc1cccc(c1)F)C
• InChI: InChI=1S/C19H23FN2O3S/c1-3-12-22(2)19(23)16-7-5-9-18(14-16)26(24,25)21-11-10-15-6-4-8-17(20)13-15/h4-9,13-14,21H,3,10-12H2,1-2H3
• InChIKey: ARDBJUMICYKYRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.880953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1360955
• LogD (pH = 7.4): 3.1348426
• Log P: 3.1361117
• 摩尔折射率: 100.841 cm^3
• 极化性: 38.761013 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.44
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7