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

• ChemBase编号: 736199
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nc(c(o1)C)CN1CC(C#N)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: N#CC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H25N3O3/c1-13-18(24-3)8-7-16(19(13)25-4)20-22-17(14(2)26-20)12-23-9-5-6-15(10-21)11-23/h7-8,15H,5-6,9,11-12H2,1-4H3
• InChIKey: MOQMKBFALGQGQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2693274
• LogD (pH = 7.4): 2.639856
• Log P: 2.6473832
• 摩尔折射率: 110.214 cm^3
• 极化性: 38.68052 Å^3
• 极化表面积: 71.52 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: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.2
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 5