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

• ChemBase编号: 627251
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C21H25N5O3/c1-15-17(14-25-9-11-26(12-10-25)21-22-7-4-8-23-21)24-20(29-15)16-5-6-18(27-2)19(13-16)28-3/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: DGQUCFWNCULBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3672397
• LogD (pH = 7.4): 2.296744
• Log P: 2.3405104
• 摩尔折射率: 121.1245 cm^3
• 极化性: 42.33648 Å^3
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.0
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 4