oxalic acid 3-{4-[2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)ethyl]piperazin-1-yl}propyl 4-(dipropylcarbamoyl)-4-(phenylformamido)butanoate

• ChemBase编号: 176969
• 分子式: C48H60ClN5O12
• 平均质量: 934.4693
• 单一同位素质量: 933.39270007
• SMILES: N1(CCN(CC1)CCOC(=O)Cc1c2c(n(c1C)C(=O)c1ccc(cc1)Cl)ccc(c2)OC)CCCOC(=O)CCC(NC(=O)c1ccccc1)C(=O)N(CCC)CCC.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CCCN(C(=O)C(NC(=O)c1ccccc1)CCC(=O)OCCCN1CCN(CC1)CCOC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl)CCC
• InChI: InChI=1S/C46H58ClN5O8.C2H2O4/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35;3-1(4)2(5)6/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55);(H,3,4)(H,5,6)
• InChIKey: PXDVAHRYYJUKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: oxalic acid 3-{4-[2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)ethyl]piperazin-1-yl}propyl 4-(dipropylcarbamoyl)-4-(phenylformamido)butanoate
• IUPAC传统名: oxalic acid; proglumetacin
• 别名: 1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic Acid 2-[4-[3-[[4-(Benzoylamino)-5-(dipropylamino)-1,5-dioxopentyl]oxy]propyl]-1-piperazinyl]ethyl Ester Dioxalate; (+/-)-Proglumetacin Dioxalate; Proglumetacin Dioxalate

登记号

• PubChem SID: 164232879
• PubChem CID: 71751798

理论计算性质

• Acid pKa: 15.041126
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.074595
• LogD (pH = 7.4): 4.8489943
• Log P: 5.7158904
• 摩尔折射率: 232.8772 cm^3
• 极化性: 91.1557 Å^3
• 极化表面积: 139.72 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO
• 外观: Pale Yellow Solid
• 熔点: 191-193°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P755940

A new non-steroidal anti-inflammatory drug.

参考文献

• Garcia-March, F., et al.: J. Pharm. Pharmacol., 47, 232 (1995)
• Jaen-Oltra, J., et al.: J. Med. Chem., 43, 1143 (1995)