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

• ChemBase编号: 503108
• 分子式: C19H18N2O5S
• 平均质量: 386.42162
• 单一同位素质量: 386.09364269
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cc1cscc1
• InChI: InChI=1S/C19H18N2O5S/c1-12(6-13-4-5-27-10-13)20-19(22)15-8-24-18(21-15)9-23-14-2-3-16-17(7-14)26-11-25-16/h2-5,7-8,10,12H,6,9,11H2,1H3,(H,20,22)
• InChIKey: GSYPBADKTYJLDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.848657
• LogD (pH = 7.4): 2.8486526
• Log P: 2.848657
• 摩尔折射率: 97.4324 cm^3
• 极化性: 37.593224 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.02
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7