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

• ChemBase编号: 386241
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1cc(ccc1)C)CC(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)Cn1c(nn(c1=O)c1cccc(c1)C)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O3/c1-16-8-7-11-18(14-16)25-21(27)24(15-19(26)23(2)12-13-28-3)20(22-25)17-9-5-4-6-10-17/h4-11,14H,12-13,15H2,1-3H3
• InChIKey: KAEZTAILHXYOSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187055
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9844654
• LogD (pH = 7.4): 2.9844654
• Log P: 2.9844654
• 摩尔折射率: 107.192 cm^3
• 极化性: 40.632393 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.19
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7