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

• ChemBase编号: 645255
• 分子式: C17H16N4O5
• 平均质量: 356.33274
• 单一同位素质量: 356.11206963
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C17H16N4O5/c1-10(16-18-4-5-19-16)20-17(22)12-7-24-15(21-12)8-23-11-2-3-13-14(6-11)26-9-25-13/h2-7,10H,8-9H2,1H3,(H,18,19)(H,20,22)
• InChIKey: YRXNVETZYMJBGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.078543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2910079
• LogD (pH = 7.4): 0.86503553
• Log P: 0.88643944
• 摩尔折射率: 87.9285 cm^3
• 极化性: 33.947422 Å^3
• 极化表面积: 111.5 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: 7
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.95
• 极化表面积: 111.5 Å^2
• 可自由旋转的化学键: 6