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

• ChemBase编号: 573779
• 分子式: C20H17ClN2O5
• 平均质量: 400.81238
• 单一同位素质量: 400.08259933
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cc1ccccc1Cl
• InChI: InChI=1S/C20H17ClN2O5/c1-23(9-13-4-2-3-5-15(13)21)20(24)16-10-26-19(22-16)11-25-14-6-7-17-18(8-14)28-12-27-17/h2-8,10H,9,11-12H2,1H3
• InChIKey: JYQIHHFQJXQGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-(2-chlorobenzyl)-N-methyl-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): 3.1906996
• LogD (pH = 7.4): 3.1906996
• Log P: 3.1906996
• 摩尔折射率: 100.8543 cm^3
• 极化性: 38.956894 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: 2.91
• LOG S: -3.17
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6