methyl 2-{[(benzyloxy)carbonyl]amino}-2-(diethoxyphosphoryl)acetate

• ChemBase编号: 270227
• 分子式: C15H22NO7P
• 平均质量: 359.311441
• 单一同位素质量: 359.11338868
• SMILES: C(P(=O)(OCC)OCC)(NC(=O)OCc1ccccc1)C(=O)OC
• Canonical SMILES: CCOP(=O)(C(C(=O)OC)NC(=O)OCc1ccccc1)OCC
• InChI: InChI=1S/C15H22NO7P/c1-4-22-24(19,23-5-2)13(14(17)20-3)16-15(18)21-11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,16,18)
• InChIKey: KREPFQCNXAYHAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(diethoxyphosphoryl)acetate
• IUPAC传统名: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(diethoxyphosphoryl)acetate
• 别名: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(diethoxyphosphoryl)acetate

登记号

• MDL号: MFCD09878835
• PubChem SID: 164326137
• PubChem CID: 11068333

理论计算性质

• Acid pKa: 12.837336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0744576
• LogD (pH = 7.4): 2.0744562
• Log P: 2.0744576
• 摩尔折射率: 85.4008 cm^3
• 极化性: 34.38553 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 79 - 81°C
• 疏水性(logP): 1.634

产品相关信息

• 纯度: 95%