1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidine-4-carbonitrile

• ChemBase编号: 792935
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-17-22(16-26-12-10-18(15-24)11-13-26)25-23(27-17)19-6-5-9-21(14-19)28-20-7-3-2-4-8-20/h2-9,14,18H,10-13,16H2,1H3
• InChIKey: SWPMMBYCXDSRAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3187344
• LogD (pH = 7.4): 3.6580756
• Log P: 3.7936842
• 摩尔折射率: 118.6412 cm^3
• 极化性: 42.212654 Å^3
• 极化表面积: 62.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.95
• 极化表面积: 62.29 Å^2
• 可自由旋转的化学键: 5