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

• ChemBase编号: 369880
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc(ccc2)C)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCN(CC1)c1cccc(n1)C)C
• InChI: InChI=1S/C24H30N4O2/c1-16-7-6-8-23(25-16)28-13-11-27(12-14-28)15-21-19(4)30-24(26-21)20-9-10-22(29-5)18(3)17(20)2/h6-10H,11-15H2,1-5H3
• InChIKey: JVALLSOHGSTEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-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): 2.1743307
• LogD (pH = 7.4): 4.15202
• Log P: 4.277904
• 摩尔折射率: 130.8815 cm^3
• 极化性: 45.999817 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: 3.53
• LOG S: -5.25
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4