1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methylpiperazine

• ChemBase编号: 860235
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCN(CC1)C
• InChI: InChI=1S/C21H25N3O2/c1-15-19(14-24-12-10-23(2)11-13-24)22-21(26-15)18-8-9-20(25-3)17-7-5-4-6-16(17)18/h4-9H,10-14H2,1-3H3
• InChIKey: LARFQYAZNLLJRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54126954
• LogD (pH = 7.4): 2.2774212
• Log P: 2.8412626
• 摩尔折射率: 114.0027 cm^3
• 极化性: 41.795727 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.25
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4