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

• ChemBase编号: 614950
• 分子式: C15H15ClN4O4S
• 平均质量: 382.822
• 单一同位素质量: 382.05025366
• SMILES: n1(c(=O)n(c(n1)C)CC(=O)NC1CS(=O)(=O)C=C1)c1c(Cl)cccc1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1Cl)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H15ClN4O4S/c1-10-18-20(13-5-3-2-4-12(13)16)15(22)19(10)8-14(21)17-11-6-7-25(23,24)9-11/h2-7,11H,8-9H2,1H3,(H,17,21)
• InChIKey: OOTGRHWLORSQKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.21326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1404619
• LogD (pH = 7.4): 0.14045607
• Log P: 0.14046198
• 摩尔折射率: 90.806 cm^3
• 极化性: 35.694626 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.34
• 极化表面积: 103.06 Å^2
• 可自由旋转的化学键: 4