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

• ChemBase编号: 793999
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nc(c(o1)C)CN1CCC(C#N)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: N#CC1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H25N3O2/c1-13-14(2)19(24-4)6-5-17(13)20-22-18(15(3)25-20)12-23-9-7-16(11-21)8-10-23/h5-6,16H,7-10,12H2,1-4H3
• InChIKey: PMQJHIARJQUYGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6591902
• LogD (pH = 7.4): 3.018805
• Log P: 3.1625686
• 摩尔折射率: 108.946 cm^3
• 极化性: 37.919506 Å^3
• 极化表面积: 62.29 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.73
• 极化表面积: 62.29 Å^2
• 可自由旋转的化学键: 4