1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 444490
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc(ccc2)C)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCN(CC1)c1cccc(n1)C)C
• InChI: InChI=1S/C26H28N4O2/c1-18-7-6-10-25(27-18)30-15-13-29(14-16-30)17-23-19(2)32-26(28-23)22-11-12-24(31-3)21-9-5-4-8-20(21)22/h4-12H,13-17H2,1-3H3
• InChIKey: OHWZPXNKUAONTI-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-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.04059
• LogD (pH = 7.4): 4.0951786
• Log P: 4.240538
• 摩尔折射率: 137.2493 cm^3
• 极化性: 50.0184 Å^3
• 极化表面积: 54.63 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: 4.05
• LOG S: -5.56
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4