3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 400323
• 分子式: C15H20F3N3O3S
• 平均质量: 379.3978096
• 单一同位素质量: 379.11774718
• SMILES: S(=O)(=O)(N(CC(F)(F)F)CC)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)NC1CCNC1)CC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O3S/c1-2-21(10-15(16,17)18)25(23,24)13-5-3-4-11(8-13)14(22)20-12-6-7-19-9-12/h3-5,8,12,19H,2,6-7,9-10H2,1H3,(H,20,22)
• InChIKey: NYXMLFHJDVBBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-{[ethyl(2,2,2-trifluoroethyl)amino]sulfonyl}-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.094056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2361975
• LogD (pH = 7.4): -1.8148792
• Log P: 0.9966477
• 摩尔折射率: 87.4741 cm^3
• 极化性: 33.397076 Å^3
• 极化表面积: 78.51 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: 2.52
• LOG S: -4.12
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6