2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 471883
• 分子式: C20H18N2O5S
• 平均质量: 398.43232
• 单一同位素质量: 398.09364269
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N2O5S/c1-28-15-5-2-13(3-6-15)9-21-20(23)16-10-25-19(22-16)11-24-14-4-7-17-18(8-14)27-12-26-17/h2-8,10H,9,11-12H2,1H3,(H,21,23)
• InChIKey: VAFPEKXJZLNWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[4-(methylthio)benzyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.188026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.991196
• LogD (pH = 7.4): 2.9911897
• Log P: 2.991196
• 摩尔折射率: 103.9117 cm^3
• 极化性: 40.085163 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: 3.49
• LOG S: -4.51
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6