dibutyl [(diethylcarbamoyl)methyl]phosphonate

• ChemBase编号: 110195
• 分子式: C14H30NO4P
• 平均质量: 307.366061
• 单一同位素质量: 307.19124508
• SMILES: CCN(CC)C(=O)CP(=O)(OCCCC)OCCCC
• Canonical SMILES: CCCCOP(=O)(CC(=O)N(CC)CC)OCCCC
• InChI: InChI=1S/C14H30NO4P/c1-5-9-11-18-20(17,19-12-10-6-2)13-14(16)15(7-3)8-4/h5-13H2,1-4H3
• InChIKey: SGGUHCSKZHSULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dibutyl [(diethylcarbamoyl)methyl]phosphonate
• IUPAC传统名: dibutyl (diethylcarbamoyl)methylphosphonate
• 别名: DIBUTYL-N,N-DIETHYLCARBAMOYLMETHYLENEPHOSPHONATE

登记号

• CAS号: 7439-68-1
• PubChem SID: 162096374
• PubChem CID: 2843612

理论计算性质

• Acid pKa: 9.922227
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3966339
• LogD (pH = 7.4): 2.3953497
• Log P: 2.3966503
• 摩尔折射率: 81.4586 cm^3
• 极化性: 32.422802 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05214077

MP Biomedicals Rare Chemical collection