4-{bis[4-(dimethylamino)phenyl]phosphoroso}-N,N-dimethylaniline

• ChemBase编号: 83002
• 分子式: C24H30N3OP
• 平均质量: 407.488261
• 单一同位素质量: 407.21264923
• SMILES: P(=O)(c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)P(=O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C24H30N3OP/c1-25(2)19-7-13-22(14-8-19)29(28,23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6/h7-18H,1-6H3
• InChIKey: WJWYOXIYLBXRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{bis[4-(dimethylamino)phenyl]phosphoroso}-N,N-dimethylaniline
• IUPAC传统名: 4-{bis[4-(dimethylamino)phenyl]phosphoroso}-N,N-dimethylaniline
• 别名: N1,N1-dimethyl-4-{di[4-(dimethylamino)phenyl]phosphoryl}aniline

登记号

• MDL号: MFCD00025649
• PubChem SID: 162070121
• PubChem CID: 427979

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5388427
• LogD (pH = 7.4): 5.5482793
• Log P: 5.5484
• 摩尔折射率: 126.3516 cm^3
• 极化性: 47.401886 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false