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

• ChemBase编号: 741850
• 分子式: C17H17F3N2O4
• 平均质量: 370.3230896
• 单一同位素质量: 370.11404169
• SMILES: c1(C(=O)N(C2CCOC2)C)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C1COCC1
• InChI: InChI=1S/C17H17F3N2O4/c1-22(12-5-6-24-8-12)16(23)14-9-26-15(21-14)10-25-13-4-2-3-11(7-13)17(18,19)20/h2-4,7,9,12H,5-6,8,10H2,1H3
• InChIKey: MMUFMXZLHLYMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxolan-3-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(oxolan-3-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-(tetrahydro-3-furanyl)-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): 2.018023
• LogD (pH = 7.4): 2.018023
• Log P: 2.018023
• 摩尔折射率: 85.2538 cm^3
• 极化性: 31.74965 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: 1.75
• LOG S: -2.95
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5