N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 464882
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H18N2O3S/c1-12-10-16(13(2)19(12)15-6-4-3-5-7-15)17(20)18-14-8-9-23(21,22)11-14/h3-10,14H,11H2,1-2H3,(H,18,20)
• InChIKey: XGMPFIBRYXRYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.059046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5044518
• LogD (pH = 7.4): 1.5044519
• Log P: 1.5044519
• 摩尔折射率: 100.546 cm^3
• 极化性: 35.241554 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.2
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 3