1-(2-methoxybenzoyl)-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 687495
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2c(OC)cccc2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C27H27N3O3/c1-19-24(28-26(33-19)22-12-7-9-20-8-3-4-10-21(20)22)18-29-14-16-30(17-15-29)27(31)23-11-5-6-13-25(23)32-2/h3-13H,14-18H2,1-2H3
• InChIKey: PMJRHGZZJCATHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-methoxybenzoyl)-4-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.423034
• LogD (pH = 7.4): 3.9106867
• Log P: 3.9223313
• 摩尔折射率: 138.9444 cm^3
• 极化性: 50.832016 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.5
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4