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

• ChemBase编号: 771687
• 分子式: C19H18N4O5
• 平均质量: 382.37002
• 单一同位素质量: 382.1277197
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1ccc(cc1)O)c1cc2c(OCO2)cc1
• Canonical SMILES: Oc1ccc(cc1)CNC(=O)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H18N4O5/c1-12-21-22(10-18(25)20-9-13-2-5-15(24)6-3-13)19(26)23(12)14-4-7-16-17(8-14)28-11-27-16/h2-8,24H,9-11H2,1H3,(H,20,25)
• InChIKey: SYTLGMVRKCULSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489074
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4842659
• LogD (pH = 7.4): 1.4808074
• Log P: 1.4843102
• 摩尔折射率: 97.9005 cm^3
• 极化性: 37.654385 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.53
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5