7-{4-[(3-phenylphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1,3-benzoxazol-2-one; methanesulfonic acid

• ChemBase编号: 161978
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: C1N(CCN(C1)Cc1cccc(c1)c1ccccc1)c1c2c(ccc1)[nH]c(=O)o2.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.O=c1[nH]c2c(o1)c(ccc2)N1CCN(CC1)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C24H23N3O2.CH4O3S/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19;1-5(2,3)4/h1-11,16H,12-15,17H2,(H,25,28);1H3,(H,2,3,4)
• InChIKey: ONWKHSGOYGLGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(3-phenylphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1,3-benzoxazol-2-one; methanesulfonic acid
• IUPAC传统名: bifeprunox; methanesulfonic acid
• 别名: 7-[4-([1,1'-Biphenyl]-3-ylmethyl)-1-piperazinyl]-2(3H)-benzoxazolone Mesylate; Du-127090; Bifeprunox Mesylate

登记号

• CAS号: 350992-13-1
• PubChem SID: 162256113
• PubChem CID: 6918587

理论计算性质

• Acid pKa: 9.470039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3429976
• LogD (pH = 7.4): 4.078898
• Log P: 4.507515
• 摩尔折射率: 116.4917 cm^3
• 极化性: 45.03033 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethanol; Methanol
• 外观: Off-White Solid
• 熔点: 257-259°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B383200

Used as an antipsychotic compound. Activates the serotonin 5-hydroxytryptamine (5-HT)1A receptor.

参考文献

• Wolf, W., et al.: Curr. Opin. Invest. Drugs, 4, 72 (2003)
• Assie, M.B., et al.: J. Pharmacol. Exp. Ther., 315(2003)
• 265 (2005)