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

• ChemBase编号: 652816
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc(ccc2)C)CC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1oc(c(n1)CN1CCN(CC1)c1cccc(n1)C)C
• InChI: InChI=1S/C24H30N4O3/c1-16-7-6-8-22(25-16)28-13-11-27(12-14-28)15-20-18(3)31-24(26-20)19-9-10-21(29-4)17(2)23(19)30-5/h6-10H,11-15H2,1-5H3
• InChIKey: SPWMARXXQXUZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5613478
• LogD (pH = 7.4): 3.4910638
• Log P: 3.6068113
• 摩尔折射率: 132.3035 cm^3
• 极化性: 46.75434 Å^3
• 极化表面积: 63.86 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: 2.88
• LOG S: -4.81
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4