4-{[5-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

• ChemBase编号: 723381
• 分子式: C17H17F3N6O2
• 平均质量: 394.3510896
• 单一同位素质量: 394.13650847
• SMILES: c1(c2nc(no2)CN2CCOCC2)nnn(c1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)Cn1nnc(c1)c1onc(n1)CN1CCOCC1)(F)F
• InChI: InChI=1S/C17H17F3N6O2/c18-17(19,20)13-3-1-2-12(8-13)9-26-10-14(22-24-26)16-21-15(23-28-16)11-25-4-6-27-7-5-25/h1-3,8,10H,4-7,9,11H2
• InChIKey: ZUFQSOHZTIYGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• 别名: 4-[(5-{1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7371447
• LogD (pH = 7.4): 2.784755
• Log P: 2.785397
• 摩尔折射率: 116.3783 cm^3
• 极化性: 34.94356 Å^3
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.46
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 6