2-butyl-N-(5-methanesulfonyl-2-methylphenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 719937
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cc(S(=O)(=O)C)ccc1C
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O3S/c1-4-5-7-14-8-6-11-19(14)17(20)18-16-12-15(23(3,21)22)10-9-13(16)2/h6,8-10,12,14H,4-5,7,11H2,1-3H3,(H,18,20)
• InChIKey: OMTDNBLQPQQMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-(5-methanesulfonyl-2-methylphenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 2-butyl-N-(5-methanesulfonyl-2-methylphenyl)-2,5-dihydropyrrole-1-carboxamide
• 别名: 2-butyl-N-[2-methyl-5-(methylsulfonyl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.958231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8624182
• LogD (pH = 7.4): 2.862417
• Log P: 2.8624182
• 摩尔折射率: 94.9303 cm^3
• 极化性: 36.012905 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.15
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5