benzyl 2-(benzyloxy)-5-{[(tert-butoxy)carbonyl]amino}benzoate

• ChemBase编号: 161457
• 分子式: C26H27NO5
• 平均质量: 433.49628
• 单一同位素质量: 433.18892297
• SMILES: c1cc(c(cc1NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)C(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C26H27NO5/c1-26(2,3)32-25(29)27-21-14-15-23(30-17-19-10-6-4-7-11-19)22(16-21)24(28)31-18-20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3,(H,27,29)
• InChIKey: DAZFYKGBHMONBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-(benzyloxy)-5-{[(tert-butoxy)carbonyl]amino}benzoate
• IUPAC传统名: benzyl 2-(benzyloxy)-5-[(tert-butoxycarbonyl)amino]benzoate
• 别名: 5-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-(phenylmethoxy)-benzoic Acid Phenylmethyl Ester; 2-O-Benzyl-5-(N-tert-butyloxycarbonyl)aminosalicylic Acid Benzyl Ester

登记号

• CAS号: 135345-41-4
• PubChem SID: 162255592
• PubChem CID: 53750825

理论计算性质

• Acid pKa: 13.08534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.178959
• LogD (pH = 7.4): 6.178958
• Log P: 6.178959
• 摩尔折射率: 124.0639 cm^3
• 极化性: 47.53921 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Needles