diethyl (4,4-diethoxy-1-phenylbutan-2-yl)phosphonate

• ChemBase编号: 74919
• 分子式: C18H31O5P
• 平均质量: 358.409501
• 单一同位素质量: 358.19091072
• SMILES: P(=O)(OCC)(OCC)C(CC(OCC)OCC)Cc1ccccc1
• Canonical SMILES: CCOP(=O)(C(Cc1ccccc1)CC(OCC)OCC)OCC
• InChI: InChI=1S/C18H31O5P/c1-5-20-18(21-6-2)15-17(14-16-12-10-9-11-13-16)24(19,22-7-3)23-8-4/h9-13,17-18H,5-8,14-15H2,1-4H3
• InChIKey: YTUGDFXSYQEFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (4,4-diethoxy-1-phenylbutan-2-yl)phosphonate
• IUPAC传统名: diethyl 4,4-diethoxy-1-phenylbutan-2-ylphosphonate
• 别名: Diethyl [3,3diethoxy-1-(phenylmethyl)propyl]phosphonate

登记号

• MDL号: MFCD01872490
• PubChem SID: 162039837
• PubChem CID: 2773701

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.59912
• LogD (pH = 7.4): 3.59912
• Log P: 3.59912
• 摩尔折射率: 95.6988 cm^3
• 极化性: 38.48702 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true