2-ethyl-N-[2-(ethylsulfanyl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 722745
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: C(=O)(N1C(C=CC1)CC)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CC=CC1CC
• InChI: InChI=1S/C15H20N2OS/c1-3-12-8-7-11-17(12)15(18)16-13-9-5-6-10-14(13)19-4-2/h5-10,12H,3-4,11H2,1-2H3,(H,16,18)
• InChIKey: RRUGSPCYXBTUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(ethylsulfanyl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(ethylsulfanyl)phenyl]-2,5-dihydropyrrole-1-carboxamide
• 别名: 2-ethyl-N-[2-(ethylthio)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.387391
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.500798
• LogD (pH = 7.4): 3.5007937
• Log P: 3.500798
• 摩尔折射率: 84.2402 cm^3
• 极化性: 31.31278 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.76
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4