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

• ChemBase编号: 453466
• 分子式: C16H16N2O5
• 平均质量: 316.30864
• 单一同位素质量: 316.10592162
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC1CCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC1CCC1
• InChI: InChI=1S/C16H16N2O5/c19-16(17-10-2-1-3-10)12-7-21-15(18-12)8-20-11-4-5-13-14(6-11)23-9-22-13/h4-7,10H,1-3,8-9H2,(H,17,19)
• InChIKey: BJTOMIBFRDTHES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5486388
• LogD (pH = 7.4): 1.5486344
• Log P: 1.5486388
• 摩尔折射率: 78.3524 cm^3
• 极化性: 30.468737 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.09
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5