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

• ChemBase编号: 448307
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C24H30N4O2/c1-17-6-5-9-25-21(17)15-27-10-12-28(13-11-27)16-22-19(3)30-24(26-22)20-7-8-23(29-4)18(2)14-20/h5-9,14H,10-13,15-16H2,1-4H3
• InChIKey: IGWLFNOZZWSOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[2-(4-methoxy-3-methylphenyl)-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): 1.9311036
• LogD (pH = 7.4): 3.3193705
• Log P: 3.466901
• 摩尔折射率: 129.5684 cm^3
• 极化性: 46.46743 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: 3.64
• LOG S: -2.99
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5