4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase编号: 475299
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(NC(=O)c2ccc(CN3C(C=CC3)CC)cc2)snnc1
• Canonical SMILES: CCC1C=CCN1Cc1ccc(cc1)C(=O)Nc1cnns1
• InChI: InChI=1S/C16H18N4OS/c1-2-14-4-3-9-20(14)11-12-5-7-13(8-6-12)16(21)18-15-10-17-19-22-15/h3-8,10,14H,2,9,11H2,1H3,(H,18,21)
• InChIKey: ZOJYVGJXUBGIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC传统名: 4-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide
• 别名: 4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-N-1,2,3-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.002767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.020668942
• LogD (pH = 7.4): 1.6603762
• Log P: 3.056049
• 摩尔折射率: 90.8845 cm^3
• 极化性: 33.321556 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.61
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5