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

• ChemBase编号: 787134
• 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)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H20N2O5/c1-14-3-5-15(6-4-14)10-23(2)21(24)17-11-26-20(22-17)12-25-16-7-8-18-19(9-16)28-13-27-18/h3-9,11H,10,12-13H2,1-2H3
• InChIKey: PPDIJLQTRMNJLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1000762
• LogD (pH = 7.4): 3.1000762
• Log P: 3.1000762
• 摩尔折射率: 101.0907 cm^3
• 极化性: 38.797024 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.98
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6