tert-butyl N-benzyl-N-{2-[2-(2-{benzyl[(tert-butoxy)carbonyl]amino}ethoxy)phenoxy]ethyl}carbamate

• ChemBase编号: 161150
• 分子式: C34H44N2O6
• 平均质量: 576.72296
• 单一同位素质量: 576.31993714
• SMILES: c1ccc(c(c1)OCCN(Cc1ccccc1)C(=O)OC(C)(C)C)OCCN(Cc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(Cc1ccccc1)CCOc1ccccc1OCCN(C(=O)OC(C)(C)C)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C34H44N2O6/c1-33(2,3)41-31(37)35(25-27-15-9-7-10-16-27)21-23-39-29-19-13-14-20-30(29)40-24-22-36(32(38)42-34(4,5)6)26-28-17-11-8-12-18-28/h7-20H,21-26H2,1-6H3
• InChIKey: IFSMNKWIKXJKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-benzyl-N-{2-[2-(2-{benzyl[(tert-butoxy)carbonyl]amino}ethoxy)phenoxy]ethyl}carbamate
• IUPAC传统名: tert-butyl N-benzyl-N-[2-(2-{2-[benzyl(tert-butoxycarbonyl)amino]ethoxy}phenoxy)ethyl]carbamate
• 别名: Catechol Bis(2-N-tert-butyl-carbonyloxy-2-N-benzylamino Ethyl Ether); Bis(O-(N-benzyl-N-(1,1-dimethylethoxy)carbonyl-ethylamine)) Catechol

登记号

• PubChem SID: 162255285
• PubChem CID: 71313637

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.944429
• LogD (pH = 7.4): 6.944429
• Log P: 6.944429
• 摩尔折射率: 163.6486 cm^3
• 极化性: 64.13328 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Colorless Oil

详细说明

Toronto Research Chemicals - B124675

Used in the preparation of Carvedilol (C184625) impurity.