N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 628790
• 分子式: C18H15F3N2O3
• 平均质量: 364.3185096
• 单一同位素质量: 364.10347701
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)CC#C
• InChI: InChI=1S/C18H15F3N2O3/c1-3-8-23(9-4-2)17(24)16-11-15(26-22-16)12-25-14-7-5-6-13(10-14)18(19,20)21/h1,4-7,10-11H,2,8-9,12H2
• InChIKey: ZVKQEBULNTUFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-allyl-N-2-propyn-1-yl-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): 3.3456182
• LogD (pH = 7.4): 3.3456182
• Log P: 3.3456182
• 摩尔折射率: 89.6697 cm^3
• 极化性: 32.167248 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.97
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8