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

• ChemBase编号: 498505
• 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)CN1CC(C#N)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: N#CC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H25N3O2/c1-13-14(2)19(24-4)8-7-17(13)20-22-18(15(3)25-20)12-23-9-5-6-16(10-21)11-23/h7-8,16H,5-6,9,11-12H2,1-4H3
• InChIKey: IXCQHBNLBGNNRU-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-3-carbonitrile
• IUPAC传统名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile
• 别名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.899533
• LogD (pH = 7.4): 3.3096826
• Log P: 3.318476
• 摩尔折射率: 108.792 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: 3.37
• LOG S: -3.81
• 极化表面积: 62.29 Å^2
• 可自由旋转的化学键: 4