perchloric acid diethyl [3-chloro-1-(dimethylamino)-3-(4-methylphenyl)prop-2-en-1-yl]phosphonate

• ChemBase编号: 83867
• 分子式: C16H26Cl2NO7P
• 平均质量: 446.259901
• 单一同位素质量: 445.08239417
• SMILES: P(=O)(OCC)(OCC)C(N(C)C)/C=C(/c1ccc(cc1)C)\Cl.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.CCOP(=O)(C(N(C)C)/C=C(/c1ccc(cc1)C)\Cl)OCC
• InChI: InChI=1S/C16H25ClNO3P.ClHO4/c1-6-20-22(19,21-7-2)16(18(4)5)12-15(17)14-10-8-13(3)9-11-14;2-1(3,4)5/h8-12,16H,6-7H2,1-5H3;(H,2,3,4,5)
• InChIKey: MQEJCBJUPPPPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: perchloric acid diethyl [3-chloro-1-(dimethylamino)-3-(4-methylphenyl)prop-2-en-1-yl]phosphonate
• IUPAC传统名: perchloric acid diethyl 3-chloro-1-(dimethylamino)-3-(4-methylphenyl)prop-2-en-1-ylphosphonate
• 别名: diethyl [3-chloro-1-(dimethylamino)-3-(4-methylphenyl)allyl]phosphonate perchlorate

登记号

• MDL号: MFCD00203591
• PubChem SID: 162070984
• PubChem CID: 5709360

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4447486
• LogD (pH = 7.4): 3.7085943
• Log P: 3.7132485
• 摩尔折射率: 93.5499 cm^3
• 极化性: 36.52048 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true