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

• ChemBase编号: 699116
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCCc1c(C)cccc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCCc1ccccc1C
• InChI: InChI=1S/C21H20N2O5/c1-14-4-2-3-5-15(14)8-9-22-21(24)17-11-26-20(23-17)12-25-16-6-7-18-19(10-16)28-13-27-18/h2-7,10-11H,8-9,12-13H2,1H3,(H,22,24)
• InChIKey: WHDRIQIXNXIRDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.213651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1650612
• LogD (pH = 7.4): 3.1650555
• Log P: 3.1650615
• 摩尔折射率: 100.949 cm^3
• 极化性: 38.79932 Å^3

Provided by Chembridge

• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.54