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

• ChemBase编号: 424189
• 分子式: C16H15N5O5
• 平均质量: 357.3208
• 单一同位素质量: 357.10731861
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1nocc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCc1nocc1
• InChI: InChI=1S/C16H15N5O5/c1-10-18-20(8-15(22)17-7-11-4-5-26-19-11)16(23)21(10)12-2-3-13-14(6-12)25-9-24-13/h2-6H,7-9H2,1H3,(H,17,22)
• InChIKey: PYZBCUSKTHNHQY-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-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(1,2-oxazol-3-ylmethyl)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-(3-isoxazolylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.395641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23389265
• LogD (pH = 7.4): 0.23388891
• Log P: 0.2338928
• 摩尔折射率: 86.8394 cm^3
• 极化性: 33.14314 Å^3
• 极化表面积: 109.5 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: 7
• 质子供体: 1
• Log P: -1.63
• LOG S: -1.72
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5