N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 664773
• 分子式: C19H17F3N2O4
• 平均质量: 394.3444896
• 单一同位素质量: 394.11404169
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H17F3N2O4/c1-12-6-7-15(27-12)10-24(2)18(25)17-9-16(28-23-17)11-26-14-5-3-4-13(8-14)19(20,21)22/h3-9H,10-11H2,1-2H3
• InChIKey: RBQDMCUEXGGETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3705666
• LogD (pH = 7.4): 3.3705666
• Log P: 3.3705666
• 摩尔折射率: 95.08 cm^3
• 极化性: 34.43585 Å^3
• 极化表面积: 68.71 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: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.12
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 6