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

• ChemBase编号: 789912
• 分子式: C21H19FN2O5
• 平均质量: 398.3843632
• 单一同位素质量: 398.12779994
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19FN2O5/c1-2-16(13-3-5-14(22)6-4-13)24-21(25)17-10-27-20(23-17)11-26-15-7-8-18-19(9-15)29-12-28-18/h3-10,16H,2,11-12H2,1H3,(H,24,25)
• InChIKey: DWDWUEJRGBWWCA-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)propyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(4-fluorophenyl)propyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[1-(4-fluorophenyl)propyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.315262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.444778
• LogD (pH = 7.4): 3.4447734
• Log P: 3.4447782
• 摩尔折射率: 100.312 cm^3
• 极化性: 38.60092 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: 3.91
• LOG S: -4.39
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6