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

• ChemBase编号: 437715
• 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)CN1CCC(C#N)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCC(CC1)C#N)OC
• InChI: InChI=1S/C19H23N3O3/c1-13-17(12-22-8-6-14(11-20)7-9-22)21-19(25-13)16-10-15(23-2)4-5-18(16)24-3/h4-5,10,14H,6-9,12H2,1-3H3
• InChIKey: OGVJZUQWCNFYTO-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-4-carbonitrile
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carbonitrile
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.56142294
• LogD (pH = 7.4): 1.8579835
• Log P: 1.9780544
• 摩尔折射率: 105.3268 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: 2.13
• LOG S: -2.77
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 5