3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 578142
• 分子式: C17H21F3N2O3S
• 平均质量: 390.4204496
• 单一同位素质量: 390.1224982
• SMILES: S(=O)(=O)(N1C(C=CC1)CCCC)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: CCCCC1C=CCN1S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3S/c1-2-3-7-14-8-5-10-22(14)26(24,25)15-9-4-6-13(11-15)16(23)21-12-17(18,19)20/h4-6,8-9,11,14H,2-3,7,10,12H2,1H3,(H,21,23)
• InChIKey: XIMMUAFXSSXSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-(2-butyl-2,5-dihydropyrrol-1-ylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.884653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2399666
• LogD (pH = 7.4): 3.2399666
• Log P: 3.2399669
• 摩尔折射率: 93.9289 cm^3
• 极化性: 35.24017 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: 4.12
• LOG S: -5.57
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7