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

• ChemBase编号: 758963
• 分子式: C24H22F2N2O
• 平均质量: 392.4410864
• 单一同位素质量: 392.17001977
• SMILES: c1(nc(c(o1)C)CN1CCC2(C=Cc3c2cccc3)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nc(c(o1)C)CN1CCC2(CC1)C=Cc1c2cccc1)F
• InChI: InChI=1S/C24H22F2N2O/c1-16-22(27-23(29-16)19-14-18(25)6-7-21(19)26)15-28-12-10-24(11-13-28)9-8-17-4-2-3-5-20(17)24/h2-9,14H,10-13,15H2,1H3
• InChIKey: FAZLTHJSRPAWCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-{[2-(2,5-difluorophenyl)-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): 2.1079526
• LogD (pH = 7.4): 3.8813875
• Log P: 4.7894516
• 摩尔折射率: 121.0883 cm^3
• 极化性: 41.87859 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: 4.96
• LOG S: -5.65
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3