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

• ChemBase编号: 574228
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-14-22-24(16-9-5-4-6-10-16)20(26)23(14)13-18(25)21-12-15-8-7-11-17(27-2)19(15)28-3/h4-11H,12-13H2,1-3H3,(H,21,25)
• InChIKey: SJIVKZDXDCERFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8492996
• LogD (pH = 7.4): 1.8492996
• Log P: 1.8492996
• 摩尔折射率: 103.0791 cm^3
• 极化性: 39.563408 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.77
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7