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

• ChemBase编号: 703439
• 分子式: C20H18N2O6
• 平均质量: 382.36672
• 单一同位素质量: 382.11648631
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N2O6/c1-24-14-4-2-3-13(7-14)9-21-20(23)16-10-26-19(22-16)11-25-15-5-6-17-18(8-15)28-12-27-17/h2-8,10H,9,11-12H2,1H3,(H,21,23)
• InChIKey: IUEAEISEOPMNBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.173387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2053075
• LogD (pH = 7.4): 2.205301
• Log P: 2.2053075
• 摩尔折射率: 97.616 cm^3
• 极化性: 37.749462 Å^3
• 极化表面积: 92.05 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: 2.85
• LOG S: -3.6
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 6