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

• ChemBase编号: 779299
• 分子式: C16H15ClN4O3
• 平均质量: 346.7683
• 单一同位素质量: 346.08326804
• SMILES: n1(c(=O)n(c(n1)C)CC(=O)NCc1cocc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1Cl)NCc1ccoc1
• InChI: InChI=1S/C16H15ClN4O3/c1-11-19-21(14-5-3-2-4-13(14)17)16(23)20(11)9-15(22)18-8-12-6-7-24-10-12/h2-7,10H,8-9H2,1H3,(H,18,22)
• InChIKey: FTBTVMHSKQYPMQ-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-(furan-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]-N-(furan-3-ylmethyl)acetamide
• 别名: 2-[1-(2-chlorophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(3-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.860475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9089322
• LogD (pH = 7.4): 1.9089321
• Log P: 1.9089322
• 摩尔折射率: 87.4709 cm^3
• 极化性: 33.348236 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.35
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 5