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

• ChemBase编号: 619999
• 分子式: C19H14F3N3O2
• 平均质量: 373.3285696
• 单一同位素质量: 373.10381136
• SMILES: n1c(noc1COc1c2c([nH]cc2)ccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)COc1cccc2c1cc[nH]2)(F)F
• InChI: InChI=1S/C19H14F3N3O2/c20-19(21,22)13-4-1-3-12(9-13)10-17-24-18(27-25-17)11-26-16-6-2-5-15-14(16)7-8-23-15/h1-9,23H,10-11H2
• InChIKey: XCKKOTXWDPFUOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.625257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.805419
• LogD (pH = 7.4): 4.805419
• Log P: 4.805419
• 摩尔折射率: 93.4834 cm^3
• 极化性: 35.12067 Å^3
• 极化表面积: 63.94 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.05
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6