N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 378642
• 分子式: C17H16F3N5O3S
• 平均质量: 427.4008496
• 单一同位素质量: 427.09259506
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NCCSc1nncn1C
• InChI: InChI=1S/C17H16F3N5O3S/c1-25-10-22-23-16(25)29-6-5-21-15(26)14-8-13(28-24-14)9-27-12-4-2-3-11(7-12)17(18,19)20/h2-4,7-8,10H,5-6,9H2,1H3,(H,21,26)
• InChIKey: HEVHYEVMVYPOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.170478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1617312
• LogD (pH = 7.4): 2.161858
• Log P: 2.1618664
• 摩尔折射率: 102.6222 cm^3
• 极化性: 36.660904 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.83
• LOG S: -6.48
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8