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

• ChemBase编号: 637456
• 分子式: C22H22F4N4O
• 平均质量: 434.4298928
• 单一同位素质量: 434.17297422
• SMILES: n1c(noc1CN1CCN(Cc2ccc(F)cc2)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F4N4O/c23-19-8-2-16(3-9-19)14-29-10-1-11-30(13-12-29)15-20-27-21(28-31-20)17-4-6-18(7-5-17)22(24,25)26/h2-9H,1,10-15H2
• InChIKey: LZRCITRKKWGVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-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): 2.4180167
• LogD (pH = 7.4): 4.201634
• Log P: 4.898875
• 摩尔折射率: 121.6731 cm^3
• 极化性: 41.221283 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: 4.62
• LOG S: -3.92
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5