4-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-3,4-dihydro-1H-2-benzopyran-1,3-dione

• ChemBase编号: 81308
• 分子式: C16H12N2O4
• 平均质量: 296.27748
• 单一同位素质量: 296.07970687
• SMILES: O1C(=O)/C(=N\Nc2ccc(cc2)OC)/c2ccccc2C1=O
• Canonical SMILES: COc1ccc(cc1)N/N=C/1\C(=O)OC(=O)c2c1cccc2
• InChI: InChI=1S/C16H12N2O4/c1-21-11-8-6-10(7-9-11)17-18-14-12-4-2-3-5-13(12)15(19)22-16(14)20/h2-9,17H,1H3
• InChIKey: NQEDJYAJSOLMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-3,4-dihydro-1H-2-benzopyran-1,3-dione
• IUPAC传统名: 4-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-2-benzopyran-1,3-dione
• 别名: 1H-2-benzopyran-1,3,4-trione 4-[N-(4-methoxyphenyl)hydrazone]

登记号

• MDL号: MFCD00138612
• PubChem SID: 162068427
• PubChem CID: 9582150

理论计算性质

• Acid pKa: 13.008166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4727669
• LogD (pH = 7.4): 3.4727676
• Log P: 3.472769
• 摩尔折射率: 80.5074 cm^3
• 极化性: 29.911316 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true