2-{[bis(benzyloxy)phosphoryl]imino}-1-methylimidazolidin-4-one

• ChemBase编号: 798544
• 分子式: C18H20N3O4P
• 平均质量: 373.342861
• 单一同位素质量: 373.11914277
• SMILES: N(=C1N(CC(=O)N1)C)P(=O)(OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CN1CC(=O)NC1=NP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H20N3O4P/c1-21-12-17(22)19-18(21)20-26(23,24-13-15-8-4-2-5-9-15)25-14-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,19,20,22,23)
• InChIKey: FFEFFWWQHCAWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[bis(benzyloxy)phosphoryl]imino}-1-methylimidazolidin-4-one
• IUPAC传统名: 2-[(dibenzyloxyphosphoryl)imino]-1-methylimidazolidin-4-one
• 别名: dibenzyl (1-methyl-4-oxoimidazolidin-2-ylidene)phosphoramidate

登记号

• CAS号: 19208-69-6

理论计算性质

• Acid pKa: 12.809861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0988257
• LogD (pH = 7.4): 2.112026
• Log P: 2.1121984
• 摩尔折射率: 97.675 cm^3
• 极化性: 38.006306 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%