2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 358390
• 分子式: C19H20F2N4O3
• 平均质量: 390.3839064
• 单一同位素质量: 390.15034696
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nc(oc1)COc1c(c(F)ccc1)F)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C)C)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C19H20F2N4O3/c1-11-13(12(2)25(4)23-11)8-24(3)19(26)15-9-28-17(22-15)10-27-16-7-5-6-14(20)18(16)21/h5-7,9H,8,10H2,1-4H3
• InChIKey: AXZOECVRHGLXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0055451
• LogD (pH = 7.4): 2.0075908
• Log P: 2.0076168
• 摩尔折射率: 109.36 cm^3
• 极化性: 36.149742 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 1.31
• LOG S: -4.52
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6