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

• ChemBase编号: 403630
• 分子式: C18H19F3N2O4
• 平均质量: 384.3496696
• 单一同位素质量: 384.12969176
• SMILES: c1(C(=O)N(C2CCOCC2)C)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C18H19F3N2O4/c1-23(13-5-7-25-8-6-13)17(24)15-10-27-16(22-15)11-26-14-4-2-3-12(9-14)18(19,20)21/h2-4,9-10,13H,5-8,11H2,1H3
• InChIKey: YCJVFQMGSVFIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-4-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-(tetrahydro-2H-pyran-4-yl)-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): 2.077983
• LogD (pH = 7.4): 2.077983
• Log P: 2.077983
• 摩尔折射率: 90.1192 cm^3
• 极化性: 33.554813 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.62
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5