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

• ChemBase编号: 449638
• 分子式: C19H14F2N2O5
• 平均质量: 388.3216664
• 单一同位素质量: 388.087078
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H14F2N2O5/c20-13-3-1-11(5-14(13)21)7-22-19(24)15-8-26-18(23-15)9-25-12-2-4-16-17(6-12)28-10-27-16/h1-6,8H,7,9-10H2,(H,22,24)
• InChIKey: XTMJWIYNGUGFAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.169157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6483827
• LogD (pH = 7.4): 2.648376
• Log P: 2.6483827
• 摩尔折射率: 91.5856 cm^3
• 极化性: 34.733448 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: 3.14
• LOG S: -4.42
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6