benzyl N-[(1S)-1-[(benzyloxy)carbamoyl]-2-hydroxyethyl]carbamate

• ChemBase编号: 161754
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: C(ONC(=O)[C@H](CO)NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)NOCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H20N2O5/c21-11-16(17(22)20-25-13-15-9-5-2-6-10-15)19-18(23)24-12-14-7-3-1-4-8-14/h1-10,16,21H,11-13H2,(H,19,23)(H,20,22)/t16-/m0/s1
• InChIKey: ATHRZWZDILASFM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-[(benzyloxy)carbamoyl]-2-hydroxyethyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-(benzyloxycarbamoyl)-2-hydroxyethyl]carbamate
• 别名: [(1S)-1-(Hydroxymethyl)-2-oxo-2-[(phenylmethoxy)amino]ethyl]carbamic Acid Phenylmethyl Ester; (S)-[1-[(Benzyloxy)carbamoyl]-2-hydroxyethyl]carbamic Acid Benzyl Ester

登记号

• CAS号: 26048-94-2
• PubChem SID: 162255889
• PubChem CID: 11279375

理论计算性质

• Acid pKa: 4.672204
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1885709
• LogD (pH = 7.4): 0.89261156
• Log P: 1.8292991
• 摩尔折射率: 90.4027 cm^3
• 极化性: 35.41569 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane
• 外观: White Solid