3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 629436
• 分子式: C15H20F3N3O3S
• 平均质量: 379.3978096
• 单一同位素质量: 379.11774718
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(F)(F)F)ccc1)NCCN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCN1CCCC1)NCC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O3S/c16-15(17,18)11-19-14(22)12-4-3-5-13(10-12)25(23,24)20-6-9-21-7-1-2-8-21/h3-5,10,20H,1-2,6-9,11H2,(H,19,22)
• InChIKey: WQSDVKGFVYYVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-{[(2-pyrrolidin-1-ylethyl)amino]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.881386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6963209
• LogD (pH = 7.4): 0.9232522
• Log P: 1.2568072
• 摩尔折射率: 88.0979 cm^3
• 极化性: 33.39726 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.82
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7