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

• ChemBase编号: 716924
• 分子式: C25H25FN2O2
• 平均质量: 404.4766032
• 单一同位素质量: 404.19000627
• SMILES: c1(nc(c(o1)C)CN1CCC2(C=Cc3c2cccc3)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C25H25FN2O2/c1-17-23(27-24(30-17)20-8-7-19(29-2)15-22(20)26)16-28-13-11-25(12-14-28)10-9-18-5-3-4-6-21(18)25/h3-10,15H,11-14,16H2,1-2H3
• InChIKey: XJHGZJDXTORAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7824918
• LogD (pH = 7.4): 3.5548751
• Log P: 4.489078
• 摩尔折射率: 127.3351 cm^3
• 极化性: 44.741116 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.08
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3