1-cyclohexyl-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane

• ChemBase编号: 592662
• 分子式: C22H29F3N4O
• 平均质量: 422.4870696
• 单一同位素质量: 422.22934623
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(C2CCCCC2)CCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCCN(CC1)C1CCCCC1)(F)F
• InChI: InChI=1S/C22H29F3N4O/c23-22(24,25)18-7-4-6-17(14-18)15-20-26-21(30-27-20)16-28-10-5-11-29(13-12-28)19-8-2-1-3-9-19/h4,6-7,14,19H,1-3,5,8-13,15-16H2
• InChIKey: MWYTVUVROHEBCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1448375
• LogD (pH = 7.4): 2.399148
• Log P: 4.6853433
• 摩尔折射率: 111.7935 cm^3
• 极化性: 41.49419 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5