2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase编号: 558690
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1c(OC)cccc1)CC(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccccc1OC)C
• InChI: InChI=1S/C21H24N4O4/c1-23(12-13-26)20(27)15-24-19(14-16-8-4-3-5-9-16)22-25(21(24)28)17-10-6-7-11-18(17)29-2/h3-11,26H,12-15H2,1-2H3
• InChIKey: JVFCRICFXPNGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.44

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.482248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6504115
• LogD (pH = 7.4): 1.6504115
• Log P: 1.6504115
• 摩尔折射率: 107.9142 cm^3
• 极化性: 41.34632 Å^3
• 极化表面积: 85.68 Å^2