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

• ChemBase编号: 696709
• 分子式: C18H16F3N3O4
• 平均质量: 395.3325496
• 单一同位素质量: 395.10929067
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C(c1nocc1)C
• InChI: InChI=1S/C18H16F3N3O4/c1-11(14-6-7-28-23-14)24(2)17(25)15-9-27-16(22-15)10-26-13-5-3-4-12(8-13)18(19,20)21/h3-9,11H,10H2,1-2H3
• InChIKey: CAXKLNYNOCLQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-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): 2.8560512
• LogD (pH = 7.4): 2.8560514
• Log P: 2.8560514
• 摩尔折射率: 91.67 cm^3
• 极化性: 33.70725 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: 1.97
• LOG S: -3.88
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6