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

• ChemBase编号: 497779
• 分子式: C25H26N2O
• 平均质量: 370.48674
• 单一同位素质量: 370.20451346
• SMILES: c1(nc(c(o1)C)CN1CCC2(C=Cc3c2cccc3)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC2(CC1)C=Cc1c2cccc1)c1ccccc1C
• InChI: InChI=1S/C25H26N2O/c1-18-7-3-5-9-21(18)24-26-23(19(2)28-24)17-27-15-13-25(14-16-27)12-11-20-8-4-6-10-22(20)25/h3-12H,13-17H2,1-2H3
• InChIKey: GGUHEQGEWREUDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-{[5-methyl-2-(2-methylphenyl)-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): 2.2184317
• LogD (pH = 7.4): 3.9825006
• Log P: 5.017469
• 摩尔折射率: 125.6967 cm^3
• 极化性: 44.40299 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.25
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3