N-[(diphenylphosphoroso)(furan-2-yl)methyl]-4-methyl-3-nitroaniline

• ChemBase编号: 83035
• 分子式: C24H21N2O4P
• 平均质量: 432.408301
• 单一同位素质量: 432.12389379
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccco1)Nc1ccc(c(c1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)NC(P(=O)(c1ccccc1)c1ccccc1)c1ccco1
• InChI: InChI=1S/C24H21N2O4P/c1-18-14-15-19(17-22(18)26(27)28)25-24(23-13-8-16-30-23)31(29,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-17,24-25H,1H3
• InChIKey: PVHHSNQNMMZOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(diphenylphosphoroso)(furan-2-yl)methyl]-4-methyl-3-nitroaniline
• IUPAC传统名: N-[(diphenylphosphoroso)(furan-2-yl)methyl]-4-methyl-3-nitroaniline
• 别名: N1-[(diphenylphosphoryl)(2-furyl)methyl]-4-methyl-3-nitroaniline

登记号

• MDL号: MFCD00123338
• PubChem SID: 162070154
• PubChem CID: 2779478

理论计算性质

• Acid pKa: 12.771547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.0178
• LogD (pH = 7.4): 6.0177984
• Log P: 6.0178
• 摩尔折射率: 121.7714 cm^3
• 极化性: 45.987732 Å^3
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false