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

• ChemBase编号: 435091
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C23H29N5O2/c1-15-12-19(6-7-21(15)29-5)23-26-20(18(4)30-23)14-27-8-10-28(11-9-27)22-17(3)24-13-16(2)25-22/h6-7,12-13H,8-11,14H2,1-5H3
• InChIKey: HXRYZCOESQQWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 3-(4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6424271
• LogD (pH = 7.4): 2.6272342
• Log P: 2.6781805
• 摩尔折射率: 128.2749 cm^3
• 极化性: 45.101788 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.76
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4