cyclopentyl N-{3-[(2-methoxy-4-{[3-(2H3)methyl(2H4)benzenesulfonyl]carbamoyl}phenyl)methyl]-1-methyl-1H-indol-5-yl}carbamate

• ChemBase编号: 179616
• 分子式: C31H33N3O6S
• 平均质量: 575.67522
• 单一同位素质量: 575.20900679
• SMILES: c1c(cc2c(c1)n(cc2Cc1c(cc(cc1)C(=O)NS(=O)(=O)c1cc(ccc1)C)OC)C)NC(=O)OC1CCCC1
• Canonical SMILES: COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)OC1CCCC1)C)C(=O)NS(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C31H33N3O6S/c1-20-7-6-10-26(15-20)41(37,38)33-30(35)22-12-11-21(29(17-22)39-3)16-23-19-34(2)28-14-13-24(18-27(23)28)32-31(36)40-25-8-4-5-9-25/h6-7,10-15,17-19,25H,4-5,8-9,16H2,1-3H3,(H,32,36)(H,33,35)
• InChIKey: CXQBGQANHHFUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl N-{3-[(2-methoxy-4-{[3-(^2H₃)methyl(^2H₄)benzenesulfonyl]carbamoyl}phenyl)methyl]-1-methyl-1H-indol-5-yl}carbamate
• IUPAC传统名: cyclopentyl N-{3-[(2-methoxy-4-{[3-(^2H₃)methyl(^2H₄)benzenesulfonyl]carbamoyl}phenyl)methyl]-1-methylindol-5-yl}carbamate
• 别名: N-[3-[[2-Methoxy-4-[[[(3-methylphenyl-d7)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]carbamic Acid Cyclopentyl Ester; Zafirlukast Related Compound D-d7; Cyclopentyl 3-[2-Methoxy-4-[m-(tolyl-d7)sulfonylcarbamoyl)benzyl]-1-methylindol-5-ylcarbamate; Zafirlukast m-Tolyl Isomer-d7

登记号

• PubChem SID: 164235526
• PubChem CID: 71753008

理论计算性质

• Acid pKa: 4.286521
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.6215124
• LogD (pH = 7.4): 5.4633875
• Log P: 6.4037447
• 摩尔折射率: 158.5769 cm^3
• 极化性: 61.80039 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - Z125012

Labelled analogue of Zafirlukast m-Tolyl Isomer, a positional isomer and impurity of the cysteinyl leukotriene type 1 receptor antagonist, Zafirlukast (D226955).

参考文献

• Krishnaiah, C. et al.: Anal. Chem. Ind. J., 8, 471 (2009)
• Madhavi, A. et al.: Chromatographia, 70, 233 (2009)
• Goverdhan, G. et al.: J. Pharmac. Biomed. Anal., 49, 895 (2009)