2,4-dichloro-6-({[2-(3,4-dimethoxyphenyl)ethyl]amino}(diphenylphosphoroso)methyl)phenol

• ChemBase编号: 80829
• 分子式: C29H28Cl2NO4P
• 平均质量: 556.416681
• 单一同位素质量: 555.11330037
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1c(c(cc(c1)Cl)Cl)O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(P(=O)(c1ccccc1)c1ccccc1)c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C29H28Cl2NO4P/c1-35-26-14-13-20(17-27(26)36-2)15-16-32-29(24-18-21(30)19-25(31)28(24)33)37(34,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17-19,29,32-33H,15-16H2,1-2H3
• InChIKey: JDMMAFBZUADZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-6-({[2-(3,4-dimethoxyphenyl)ethyl]amino}(diphenylphosphoroso)methyl)phenol
• IUPAC传统名: 2,4-dichloro-6-({[2-(3,4-dimethoxyphenyl)ethyl]amino}(diphenylphosphoroso)methyl)phenol
• 别名: 2,4-dichloro-6-[[(3,4-dimethoxyphenethyl)amino](diphenylphosphoryl)methyl]phenol

登记号

• MDL号: MFCD00118233
• PubChem SID: 162067948
• PubChem CID: 2776638

理论计算性质

• Acid pKa: 6.1481557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.59418
• LogD (pH = 7.4): 5.270459
• Log P: 5.264302
• 摩尔折射率: 149.3407 cm^3
• 极化性: 58.881954 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false