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

• ChemBase编号: 766331
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC1CCc2c1cccc2
• InChI: InChI=1S/C21H18N2O5/c24-21(23-16-7-5-13-3-1-2-4-15(13)16)17-10-26-20(22-17)11-25-14-6-8-18-19(9-14)28-12-27-18/h1-4,6,8-10,16H,5,7,11-12H2,(H,23,24)
• InChIKey: BDWSYCUWSLXGRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.907203
• LogD (pH = 7.4): 2.9071982
• Log P: 2.907203
• 摩尔折射率: 98.7336 cm^3
• 极化性: 38.15106 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.4
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5