tert-butyl N-{2-[6-(phenylcarbamoyl)hexanamido]phenyl}carbamate

• ChemBase编号: 162528
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1ccc(c(c1)NC(=O)CCCCCC(=O)Nc1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)OC(C)(C)C)CCCCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C24H31N3O4/c1-24(2,3)31-23(30)27-20-15-11-10-14-19(20)26-22(29)17-9-5-8-16-21(28)25-18-12-6-4-7-13-18/h4,6-7,10-15H,5,8-9,16-17H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)
• InChIKey: HFNCPUKVONEFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{2-[6-(phenylcarbamoyl)hexanamido]phenyl}carbamate
• IUPAC传统名: tert-butyl N-{2-[6-(phenylcarbamoyl)hexanamido]phenyl}carbamate
• 别名: N1-(N’-Boc-2-Aminophenyl)-N7-phenylheptanediamide; N-(N2-Boc-2-Aminophenyl)-N'-phenylheptanediamide

登记号

• CAS号: 1217017-33-8
• PubChem SID: 162256663
• PubChem CID: 57366498

理论计算性质

• Acid pKa: 12.322936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.714788
• LogD (pH = 7.4): 4.714783
• Log P: 4.714788
• 摩尔折射率: 124.1868 cm^3
• 极化性: 46.30531 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Pale Red Solid

详细说明

Toronto Research Chemicals - B621110

Protected N-(2-Aminophenyl)-N'-phenylheptanediamide