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

• ChemBase编号: 726796
• 分子式: C17H15F3N4O3S2
• 平均质量: 444.4512096
• 单一同位素质量: 444.05376702
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O3S2/c1-10-22-23-16(29-10)28-6-5-21-15(25)14-8-13(27-24-14)9-26-12-4-2-3-11(7-12)17(18,19)20/h2-4,7-8H,5-6,9H2,1H3,(H,21,25)
• InChIKey: SGTLXQHOYBSDCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9152203
• LogD (pH = 7.4): 2.9152162
• Log P: 2.9152226
• 摩尔折射率: 104.3264 cm^3
• 极化性: 37.6961 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -7.07
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8