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

• ChemBase编号: 321252
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)Cn1c(nn(c1=O)c1ccc(cc1)OC)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O4/c1-23(13-14-28-2)19(26)15-24-20(16-7-5-4-6-8-16)22-25(21(24)27)17-9-11-18(29-3)12-10-17/h4-12H,13-15H2,1-3H3
• InChIKey: OODUDGGUSJUSRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187055
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3133726
• LogD (pH = 7.4): 2.3133726
• Log P: 2.3133726
• 摩尔折射率: 108.614 cm^3
• 极化性: 41.400745 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.45
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8