3-(2,6-dichloropyridin-4-yl)-1-{[(4-oxo-4H-chromen-3-yl)methylidene]amino}urea

• ChemBase编号: 84277
• 分子式: C16H10Cl2N4O3
• 平均质量: 377.1816
• 单一同位素质量: 376.01299556
• SMILES: n1c(cc(cc1Cl)NC(=O)N/N=C/c1coc2c(cccc2)c1=O)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)N/N=C/c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C16H10Cl2N4O3/c17-13-5-10(6-14(18)21-13)20-16(24)22-19-7-9-8-25-12-4-2-1-3-11(12)15(9)23/h1-8H,(H2,20,21,22,24)
• InChIKey: AHLQVAGGVOXQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dichloropyridin-4-yl)-1-{[(4-oxo-4H-chromen-3-yl)methylidene]amino}urea
• IUPAC传统名: 3-(2,6-dichloropyridin-4-yl)-1-{[(4-oxochromen-3-yl)methylidene]amino}urea
• 别名: N1-(2,6-dichloro-4-pyridyl)-2-[(4-oxo-4H-chromen-3-yl)methylidene]hydrazine-1-carboxamide

登记号

• MDL号: MFCD00125003
• PubChem SID: 162071393
• PubChem CID: 9582349

理论计算性质

• Acid pKa: 11.045623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8597887
• LogD (pH = 7.4): 2.8597007
• Log P: 2.8597898
• 摩尔折射率: 96.0671 cm^3
• 极化性: 35.05214 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true