2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

• ChemBase编号: 563501
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1cc2c(OC(C2)C)cc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1ccc2c(c1)CC(O2)C)c1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-3-25-21(17-7-5-4-6-8-17)24-26(22(25)28)14-20(27)23-13-16-9-10-19-18(12-16)11-15(2)29-19/h4-10,12,15H,3,11,13-14H2,1-2H3,(H,23,27)
• InChIKey: PETNSVJKGCCRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
• IUPAC传统名: 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
• 别名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.943809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0164583
• LogD (pH = 7.4): 3.0164583
• Log P: 3.0164583
• 摩尔折射率: 109.9858 cm^3
• 极化性: 41.747417 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.29
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6