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

• ChemBase编号: 754956
• 分子式: C17H17N5O5
• 平均质量: 371.34738
• 单一同位素质量: 371.12296867
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1onc(c1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCc1onc(c1)C
• InChI: InChI=1S/C17H17N5O5/c1-10-5-13(27-20-10)7-18-16(23)8-21-17(24)22(11(2)19-21)12-3-4-14-15(6-12)26-9-25-14/h3-6H,7-9H2,1-2H3,(H,18,23)
• InChIKey: XSPUECQHMUEUIZ-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-[(3-methyl-1,2-oxazol-5-yl)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-[(3-methyl-1,2-oxazol-5-yl)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-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.27876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20378776
• LogD (pH = 7.4): 0.20378706
• Log P: 0.2037922
• 摩尔折射率: 91.8306 cm^3
• 极化性: 34.889385 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: -1.17
• LOG S: -2.22
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5