3-{[1-(dimethylcarbamoyl)ethyl](methyl)sulfamoyl}-N-(2-fluoroethyl)benzamide

• ChemBase编号: 371295
• 分子式: C15H22FN3O4S
• 平均质量: 359.4162832
• 单一同位素质量: 359.13150542
• SMILES: S(=O)(=O)(N(C(C(=O)N(C)C)C)C)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C15H22FN3O4S/c1-11(15(21)18(2)3)19(4)24(22,23)13-7-5-6-12(10-13)14(20)17-9-8-16/h5-7,10-11H,8-9H2,1-4H3,(H,17,20)
• InChIKey: MKIOGZAKZUVBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethylcarbamoyl)ethyl](methyl)sulfamoyl}-N-(2-fluoroethyl)benzamide
• IUPAC传统名: 3-{[1-(dimethylcarbamoyl)ethyl](methyl)sulfamoyl}-N-(2-fluoroethyl)benzamide
• 别名: 3-{[[2-(dimethylamino)-1-methyl-2-oxoethyl](methyl)amino]sulfonyl}-N-(2-fluoroethyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.974475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.010908211
• LogD (pH = 7.4): -0.010908197
• Log P: -0.010908092
• 摩尔折射率: 88.7787 cm^3
• 极化性: 34.22014 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 0.59
• LOG S: -2.32
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6