(2E)-N-(5-bromo-2-methoxybenzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide

• ChemBase编号: 172147
• 分子式: C27H22BrNO4S
• 平均质量: 536.43688
• 单一同位素质量: 535.04529119
• SMILES: c1ccc2c(c1)cc(cc2)Cc1ccccc1/C=C/C(=O)NS(=O)(=O)c1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2c(c1)cccc2)Br
• InChI: InChI=1S/C27H22BrNO4S/c1-33-25-14-13-24(28)18-26(25)34(31,32)29-27(30)15-12-21-7-3-5-9-23(21)17-19-10-11-20-6-2-4-8-22(20)16-19/h2-16,18H,17H2,1H3,(H,29,30)/b15-12+
• InChIKey: ODTKFNUPVBULRJ-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-(5-bromo-2-methoxybenzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide
• IUPAC传统名: (2E)-N-(5-bromo-2-methoxybenzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide
• 别名: (2E)-N-[(5-Bromo-2-methoxyphenyl)sulfonyl]-3-[2-(2-naphthalenylmethyl)phenyl]-2-propenamide; CM 9; GW 671021; L-798106

登记号

• CAS号: 244101-02-8
• PubChem SID: 164228057
• PubChem CID: 15551229

理论计算性质

• Acid pKa: 4.296832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.840463
• LogD (pH = 7.4): 5.6793747
• Log P: 6.619669
• 摩尔折射率: 138.4714 cm^3
• 极化性: 54.657303 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - L011500

L-798106 is a potent and selective prostanoid receptor EP3-selective antagonists. L-798106 has been used in multiple studies to tease out EP3 agonist activity, both in vitro and in vivo. L-798106 successfully blocks the actions of sulprostone, an EP3-sele

参考文献

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• Su, X. et al.: Am. J. Physiol. Renal Physiol., 295, F984 (2011)
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• Jugus, M.J. et al.: Br. J. Pharmacol., 158, 372 (2011)
• Juteau, H. et al.: