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

• ChemBase编号: 822621
• 分子式: C20H17FN2O5
• 平均质量: 384.3577832
• 单一同位素质量: 384.11214987
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H17FN2O5/c1-12(13-2-4-14(21)5-3-13)22-20(24)16-9-26-19(23-16)10-25-15-6-7-17-18(8-15)28-11-27-17/h2-9,12H,10-11H2,1H3,(H,22,24)
• InChIKey: JTZQBFOLDVSPII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.318717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9222558
• LogD (pH = 7.4): 2.922251
• Log P: 2.9222558
• 摩尔折射率: 95.788 cm^3
• 极化性: 36.774475 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.5
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6