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

• ChemBase编号: 486680
• 分子式: C22H23F3N4O
• 平均质量: 416.4394296
• 单一同位素质量: 416.18239604
• SMILES: n1c(noc1CN1CCN(c2c(C)cccc2)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N4O/c1-16-5-2-3-6-19(16)29-12-4-11-28(13-14-29)15-20-26-21(27-30-20)17-7-9-18(10-8-17)22(23,24)25/h2-3,5-10H,4,11-15H2,1H3
• InChIKey: JCYNIVLMDMDZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-({3-[4-(trifluoromethyl)phenyl]-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): 3.5070033
• LogD (pH = 7.4): 5.156538
• Log P: 5.522135
• 摩尔折射率: 122.3838 cm^3
• 极化性: 41.03413 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.34
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4