3-chloro-N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]aniline

• ChemBase编号: 80789
• 分子式: C26H23ClNO2P
• 平均质量: 447.893081
• 单一同位素质量: 447.11549329
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)Nc1cc(ccc1)Cl
• Canonical SMILES: COc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)Nc1cccc(c1)Cl
• InChI: InChI=1S/C26H23ClNO2P/c1-30-23-17-15-20(16-18-23)26(28-22-10-8-9-21(27)19-22)31(29,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-19,26,28H,1H3
• InChIKey: CCNUWDIKBVXYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]aniline
• IUPAC传统名: 3-chloro-N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]aniline
• 别名: N1-[(diphenylphosphoryl)(4-methoxyphenyl)methyl]-3-chloroaniline

登记号

• MDL号: MFCD00117983
• PubChem SID: 162067909
• PubChem CID: 2776598

理论计算性质

• Acid pKa: 14.274107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.913888
• LogD (pH = 7.4): 6.9139
• Log P: 6.9139
• 摩尔折射率: 128.2826 cm^3
• 极化性: 49.891445 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false