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

• ChemBase编号: 494689
• 分子式: C16H15N5O5
• 平均质量: 357.3208
• 单一同位素质量: 357.10731861
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H15N5O5/c1-9-18-14(21-20-9)5-17-16(22)11-6-24-15(19-11)7-23-10-2-3-12-13(4-10)26-8-25-12/h2-4,6H,5,7-8H2,1H3,(H,17,22)(H,18,20,21)
• InChIKey: XWOAIDHNGGDEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.044648
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.82509327
• LogD (pH = 7.4): 0.8160905
• Log P: 0.82555085
• 摩尔折射率: 87.9657 cm^3
• 极化性: 33.044415 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: -0.63
• LOG S: -2.57
• 极化表面积: 124.39 Å^2
• 可自由旋转的化学键: 6