4-[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-carbonyl]benzonitrile

• ChemBase编号: 153238
• 分子式: C24H17NO4
• 平均质量: 383.39608
• 单一同位素质量: 383.11575803
• SMILES: COc1ccc(cc1)c1c(c2ccc(cc2o1)OC)C(=O)c1ccc(cc1)C#N
• Canonical SMILES: COc1ccc2c(c1)oc(c2C(=O)c1ccc(cc1)C#N)c1ccc(cc1)OC
• InChI: InChI=1S/C24H17NO4/c1-27-18-9-7-17(8-10-18)24-22(20-12-11-19(28-2)13-21(20)29-24)23(26)16-5-3-15(14-25)4-6-16/h3-13H,1-2H3
• InChIKey: RYNSGDFWBJWWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-carbonyl]benzonitrile
• IUPAC传统名: 4-[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-carbonyl]benzonitrile
• 别名: 4-[6-Methoxy-2-(4-methoxyphenyl)benzofuran-3-carbonyl]benzonitrile; LY320135; [6-Methoxy-2-(4-methoxyphenyl)benzo[b]furan-3-yl](4-cyanophenyl)methanone; LY 320135

登记号

• CAS号: 176977-56-3
• MDL号: MFCD00945878
• PubChem SID: 162247377
• PubChem CID: 5311257

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6997023
• LogD (pH = 7.4): 4.6997023
• Log P: 4.6997023
• 摩尔折射率: 109.1363 cm^3
• 极化性: 44.22249 Å^3
• 极化表面积: 72.46 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: ≥10 mg/mL
• 外观: orange powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H17NO4

详细说明

Sigma Aldrich - L5295

Biochem/physiol Actions
LY320135 is a potent CB1 receptor antagonist/inverse agonist (Ki = 141 nM) with greater than 70-fold selectivity over CB2 receptors (Ki > 10 μM). Structurally dissimilar from SR 141716A and AM 251. Shows weak binding to both 5-HT2 (Ki = 6.4 μM) and muscarinic receptors (Ki = 2.1 μM)