4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide

• ChemBase编号: 797669
• 分子式: C26H35ClN2O4
• 平均质量: 475.0201
• 单一同位素质量: 474.22853529
• SMILES: C(=O)(CCCOc1c(cc(cc1)C(C)(C)CC)C(C)(C)CC)Nc1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])Cl)C(CC)(C)C)(C)C
• InChI: InChI=1S/C26H35ClN2O4/c1-7-25(3,4)18-11-14-23(20(16-18)26(5,6)8-2)33-15-9-10-24(30)28-19-12-13-21(27)22(17-19)29(31)32/h11-14,16-17H,7-10,15H2,1-6H3,(H,28,30)
• InChIKey: ZUAUHOGKVXHHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
• IUPAC传统名: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
• 别名: N-(4-Chloro-3-nitrophenyl)-4-(2,4-di-tert-pentylphenoxy)butanaMide

登记号

• CAS号: 63134-29-2

理论计算性质

• Acid pKa: 13.366554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.7768126
• LogD (pH = 7.4): 7.776812
• Log P: 7.7768126
• 摩尔折射率: 133.9966 cm^3
• 极化性: 51.178417 Å^3
• 极化表面积: 81.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%