1'-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 862862
• 分子式: C24H23FN2O
• 平均质量: 374.4506232
• 单一同位素质量: 374.17944159
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)CN1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C24H23FN2O/c1-17-22(26-23(28-17)19-6-8-20(25)9-7-19)16-27-14-12-24(13-15-27)11-10-18-4-2-3-5-21(18)24/h2-11H,12-16H2,1H3
• InChIKey: FLXJNTJGTZGNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8727767
• LogD (pH = 7.4): 3.639827
• Log P: 4.6467495
• 摩尔折射率: 120.8719 cm^3
• 极化性: 42.226273 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.49
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3