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

• ChemBase编号: 339070
• 分子式: C24H25F3N4O
• 平均质量: 442.4767096
• 单一同位素质量: 442.1980461
• SMILES: n1c(noc1CN1CCN(C2Cc3c(C2)cccc3)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2)(F)F
• InChI: InChI=1S/C24H25F3N4O/c25-24(26,27)20-8-6-17(7-9-20)23-28-22(32-29-23)16-30-10-3-11-31(13-12-30)21-14-18-4-1-2-5-19(18)15-21/h1-2,4-9,21H,3,10-16H2
• InChIKey: WXMIRNZROBEWFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-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): 1.7605543
• LogD (pH = 7.4): 3.3674338
• Log P: 5.118802
• 摩尔折射率: 129.1915 cm^3
• 极化性: 44.274864 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: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.5
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4