N-methyl-N-(pyrimidin-4-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 744048
• 分子式: C18H15F3N4O3
• 平均质量: 392.3319096
• 单一同位素质量: 392.10962502
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)Cc1ccncn1
• InChI: InChI=1S/C18H15F3N4O3/c1-25(8-13-5-6-22-11-23-13)17(26)15-9-28-16(24-15)10-27-14-4-2-3-12(7-14)18(19,20)21/h2-7,9,11H,8,10H2,1H3
• InChIKey: KJPGDUQMYYQPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyrimidin-4-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(pyrimidin-4-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-(pyrimidin-4-ylmethyl)-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9992085
• LogD (pH = 7.4): 1.9992311
• Log P: 1.9992313
• 摩尔折射率: 92.3984 cm^3
• 极化性: 34.017635 Å^3
• 极化表面积: 81.35 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: 0
• Log P: -0.08
• LOG S: -3.3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6