1-methyl-3-nitro-4-[(triphenyl-$l^{5}-phosphanylidene)amino]-1,2-dihydroquinolin-2-one

• ChemBase编号: 83864
• 分子式: C28H22N3O3P
• 平均质量: 479.466341
• 单一同位素质量: 479.13987821
• SMILES: n1(c(=O)c(c(c2ccccc12)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)[N+](=O)[O-])C
• Canonical SMILES: Cn1c(=O)c([N+](=O)[O-])c(c2c1cccc2)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H22N3O3P/c1-30-25-20-12-11-19-24(25)26(27(28(30)32)31(33)34)29-35(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-20H,1H3
• InChIKey: IGHXCOHPOHIEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-nitro-4-[(triphenyl-$l^{5}-phosphanylidene)amino]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-nitro-4-[(triphenyl-$l^{5}-phosphanylidene)amino]quinolin-2-one
• 别名: 1-methyl-3-nitro-4-[(1,1,1-triphenyl-lambda~5~-phosphanylidene)amino]-1,2-dihydroquinolin-2-one

登记号

• MDL号: MFCD00203573
• PubChem SID: 162070981
• PubChem CID: 2781034

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.60878
• LogD (pH = 7.4): 5.6089973
• Log P: 5.609
• 摩尔折射率: 138.3394 cm^3
• 极化性: 52.551468 Å^3
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false