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

• ChemBase编号: 563002
• 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)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H18N2O5/c24-21(22-15-7-13-3-1-2-4-14(13)8-15)17-10-26-20(23-17)11-25-16-5-6-18-19(9-16)28-12-27-18/h1-6,9-10,15H,7-8,11-12H2,(H,22,24)
• InChIKey: RBTUMTAFWPFBQO-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-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,3-dihydro-1H-inden-2-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-(2,3-dihydro-1H-inden-2-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.328491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7512956
• LogD (pH = 7.4): 2.751291
• Log P: 2.7512956
• 摩尔折射率: 98.8876 cm^3
• 极化性: 38.153263 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: 2.94
• LOG S: -4.57
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5