2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 466215
• 分子式: C17H17N5O5
• 平均质量: 371.34738
• 单一同位素质量: 371.12296867
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H17N5O5/c1-9(16-19-10(2)21-22-16)18-17(23)12-6-25-15(20-12)7-24-11-3-4-13-14(5-11)27-8-26-13/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H,19,21,22)
• InChIKey: FPZMGSFMCFPPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.026659
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3496317
• LogD (pH = 7.4): 1.3401916
• Log P: 1.3500466
• 摩尔折射率: 92.4596 cm^3
• 极化性: 34.86455 Å^3
• 极化表面积: 124.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.96
• 极化表面积: 124.39 Å^2
• 可自由旋转的化学键: 6