3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 725705
• 分子式: C13H13F3N4O3S
• 平均质量: 362.3275296
• 单一同位素质量: 362.06604596
• SMILES: n1c(noc1COC)CNC(=O)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C13H13F3N4O3S/c1-22-7-11-19-10(20-23-11)6-17-12(21)18-8-3-2-4-9(5-8)24-13(14,15)16/h2-5H,6-7H2,1H3,(H2,17,18,21)
• InChIKey: VPQCQCMEVVTVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-{3-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.223979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4012604
• LogD (pH = 7.4): 3.40126
• Log P: 3.4012606
• 摩尔折射率: 83.1134 cm^3
• 极化性: 29.906908 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.57
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7