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

• ChemBase编号: 449721
• 分子式: C17H14F3N3O4
• 平均质量: 381.3059696
• 单一同位素质量: 381.0936406
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)Cc1nocc1
• InChI: InChI=1S/C17H14F3N3O4/c1-23(8-12-5-6-27-22-12)16(24)14-9-26-15(21-14)10-25-13-4-2-3-11(7-13)17(18,19)20/h2-7,9H,8,10H2,1H3
• InChIKey: BVTGPFXBDBKEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-(3-isoxazolylmethyl)-N-methyl-2-{[3-(trifluoromethyl)phenoxy]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): 2.287287
• LogD (pH = 7.4): 2.2872872
• Log P: 2.2872872
• 摩尔折射率: 87.1761 cm^3
• 极化性: 31.906101 Å^3
• 极化表面积: 81.6 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: 1.66
• LOG S: -3.25
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6