4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one

• ChemBase编号: 122733
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C1(=O)NC(CO1)Cc1cc2c(c[nH]c2cc1)CCN(C)C
• Canonical SMILES: CN(CCc1c[nH]c2c1cc(CC1COC(=O)N1)cc2)C
• InChI: InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)
• InChIKey: ULSDMUVEXKOYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
• 别名: 4-((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)methyl)oxazolidin-2-one; Zolmitriptan; (4S)-4-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl-2-oxazolidinone; BW-311C90; Zomig; Zolmitriptan

登记号

• CAS号: 139264-17-8; 139264-82-7
• PubChem SID: 162217086
• PubChem CID: 5731

理论计算性质

• Acid pKa: 13.002183
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3495891
• LogD (pH = 7.4): -0.08771248
• Log P: 2.0428753
• 摩尔折射率: 82.4392 cm^3
• 极化性: 32.885002 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 139-141°C

安全信息

• 保存条件: Refrigerator

药理学性质

• 生物活性机理: 5-Hydroxytryptamine (5HT1D) receptor agonist; Selective Serotonin receptor agonist

产品相关信息

• 应用领域: Antimigraine agent

详细说明

Toronto Research Chemicals - Z639000

A Serotonin 5HTID-receptor agonist.

参考文献

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