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

• ChemBase编号: 390889
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c1(nc(c(o1)C)CN1CCN(Cc2ncccc2C)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C27H30N4O2/c1-19-7-6-12-28-24(19)17-30-13-15-31(16-14-30)18-25-20(2)33-27(29-25)23-10-11-26(32-3)22-9-5-4-8-21(22)23/h4-12H,13-18H2,1-3H3
• InChIKey: WZSNBXACHOHMAB-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-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3427045
• LogD (pH = 7.4): 3.7757237
• Log P: 3.9429564
• 摩尔折射率: 140.9774 cm^3
• 极化性: 52.26134 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.33
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5