2-{[bis(benzyloxy)phosphoryl]amino}-1-methyl-4,5-dihydro-1H-imidazol-4-one

• ChemBase编号: 81984
• 分子式: C18H20N3O4P
• 平均质量: 373.342861
• 单一同位素质量: 373.11914277
• SMILES: N1=C(NP(=O)(OCc2ccccc2)OCc2ccccc2)N(CC1=O)C
• Canonical SMILES: CN1CC(=O)N=C1NP(=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]amino}-1-methyl-4,5-dihydro-1H-imidazol-4-one
• IUPAC传统名: 2-[(dibenzyloxyphosphoryl)amino]-1-methyl-5H-imidazol-4-one
• 别名: Dibenzyloxyphosphocreatinine

登记号

• MDL号: MFCD00371901
• PubChem SID: 162069103
• PubChem CID: 1929005

理论计算性质

• Acid pKa: 6.488069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0703266
• LogD (pH = 7.4): 0.9968252
• Log P: 2.1121984
• 摩尔折射率: 97.675 cm^3
• 极化性: 38.00631 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