3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 556073
• 分子式: C14H17F3N2O4S
• 平均质量: 366.3559896
• 单一同位素质量: 366.08611269
• SMILES: S(=O)(=O)(N1CC(CC1)OC)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: COC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4S/c1-23-11-5-6-19(8-11)24(21,22)12-4-2-3-10(7-12)13(20)18-9-14(15,16)17/h2-4,7,11H,5-6,8-9H2,1H3,(H,18,20)
• InChIKey: IPCFXLWBSGNAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-(3-methoxypyrrolidin-1-ylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.886405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9572676
• LogD (pH = 7.4): 0.9572675
• Log P: 0.95726764
• 摩尔折射率: 81.0446 cm^3
• 极化性: 30.846445 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.01
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5