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

• ChemBase编号: 831319
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nc(c(o1)C)CN1CC(C#N)CCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: N#CC1CCCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H23N3O3/c1-13-17(12-22-8-4-5-14(10-20)11-22)21-19(25-13)16-9-15(23-2)6-7-18(16)24-3/h6-7,9,14H,4-5,8,11-12H2,1-3H3
• InChIKey: XTOKLMCGLYUNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-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): 1.7694718
• LogD (pH = 7.4): 2.1268299
• Log P: 2.133962
• 摩尔折射率: 105.1728 cm^3
• 极化性: 36.91789 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: 2.23
• LOG S: -2.85
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 5