3-[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)amino]-N-(2-ethoxyphenyl)propanamide

• ChemBase编号: 334416
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: S1(=O)(=O)C=CC(C1)NCCC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CCNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H20N2O4S/c1-2-21-14-6-4-3-5-13(14)17-15(18)7-9-16-12-8-10-22(19,20)11-12/h3-6,8,10,12,16H,2,7,9,11H2,1H3,(H,17,18)
• InChIKey: PYIBMRHFYAXEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)amino]-N-(2-ethoxyphenyl)propanamide
• IUPAC传统名: 3-[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)amino]-N-(2-ethoxyphenyl)propanamide
• 别名: 3-[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]-N-(2-ethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.444627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5230528
• LogD (pH = 7.4): 0.0057167173
• Log P: 0.25180453
• 摩尔折射率: 85.4276 cm^3
• 极化性: 33.53354 Å^3
• 极化表面积: 84.5 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: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.74
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7