2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamide

• ChemBase编号: 710842
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC1CS(=O)(=O)C=C1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H18N4O4S/c1-12-18-20(10-15(21)17-14-7-8-25(23,24)11-14)16(22)19(12)9-13-5-3-2-4-6-13/h2-8,14H,9-11H2,1H3,(H,17,21)
• InChIKey: ZEWMZGNNYZHULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.980664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39706805
• LogD (pH = 7.4): -0.39706904
• Log P: -0.39706802
• 摩尔折射率: 90.8362 cm^3
• 极化性: 35.585186 Å^3
• 极化表面积: 99.15 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: 5
• 质子供体: 1
• Log P: -2.17
• LOG S: -1.3
• 极化表面积: 103.06 Å^2
• 可自由旋转的化学键: 5