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

• ChemBase编号: 487136
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CCC(O)(C)C
• InChI: InChI=1S/C18H22N2O6/c1-18(2,22)6-7-20(3)17(21)13-9-24-16(19-13)10-23-12-4-5-14-15(8-12)26-11-25-14/h4-5,8-9,22H,6-7,10-11H2,1-3H3
• InChIKey: IDUUJXHDYPMAEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9291911
• LogD (pH = 7.4): 0.9291911
• Log P: 0.9291912
• 摩尔折射率: 91.6516 cm^3
• 极化性: 35.502666 Å^3
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.96
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 7