2-{[({2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl}carbamoyl)methyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase编号: 96181
• 分子式: C17H13F3N4O3S
• 平均质量: 410.3703296
• 单一同位素质量: 410.06604596
• SMILES: o1c(nnc1c1ccc(c(c1)C)NC(=O)CSc1[n+](cccc1)[O-])C(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1C)c1nnc(o1)C(F)(F)F)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C17H13F3N4O3S/c1-10-8-11(15-22-23-16(27-15)17(18,19)20)5-6-12(10)21-13(25)9-28-14-4-2-3-7-24(14)26/h2-8H,9H2,1H3,(H,21,25)
• InChIKey: KELDPWLXGUZJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl}carbamoyl)methyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC传统名: 2-{[({2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl}carbamoyl)methyl]sulfanyl}pyridin-1-ium-1-olate
• 别名: 2-[(2-{2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]anilino}-2-oxoethyl)thio]pyridinium-1-olate

登记号

• MDL号: MFCD00728536
• PubChem SID: 162082830
• PubChem CID: 2781091

理论计算性质

• Acid pKa: 13.129977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1064868
• LogD (pH = 7.4): 2.1064868
• Log P: 2.1064875
• 摩尔折射率: 110.6001 cm^3
• 极化性: 35.83657 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true