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

• ChemBase编号: 558862
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ncccn2)CC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C22H27N5O2/c1-15-13-20(28-4)16(2)12-18(15)21-25-19(17(3)29-21)14-26-8-10-27(11-9-26)22-23-6-5-7-24-22/h5-7,12-13H,8-11,14H2,1-4H3
• InChIKey: VULYAKRLSYOUBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.52413
• LogD (pH = 7.4): 3.478201
• Log P: 3.5250244
• 摩尔折射率: 124.7437 cm^3
• 极化性: 43.338745 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: 2.31
• LOG S: -4.17
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0