2,6-dichloro-N'-[(5,7-dimethyl-4-oxo-4H-chromen-3-yl)methylidene]pyridine-4-carbohydrazide

• ChemBase编号: 84205
• 分子式: C18H13Cl2N3O3
• 平均质量: 390.22012
• 单一同位素质量: 389.03339665
• SMILES: n1c(cc(cc1Cl)C(=O)N/N=C/c1coc2c(c(cc(c2)C)C)c1=O)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1coc2c(c1=O)c(C)cc(c2)C
• InChI: InChI=1S/C18H13Cl2N3O3/c1-9-3-10(2)16-13(4-9)26-8-12(17(16)24)7-21-23-18(25)11-5-14(19)22-15(20)6-11/h3-8H,1-2H3,(H,23,25)
• InChIKey: RJYFCICEPYMTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N'-[(5,7-dimethyl-4-oxo-4H-chromen-3-yl)methylidene]pyridine-4-carbohydrazide
• IUPAC传统名: 2,6-dichloro-N'-[(5,7-dimethyl-4-oxochromen-3-yl)methylidene]pyridine-4-carbohydrazide
• 别名: N'4-[(5,7-dimethyl-4-oxo-4H-chromen-3-yl)methylidene]-2,6-dichloropyridine-4-carbohydrazide

登记号

• MDL号: MFCD00124809
• PubChem SID: 162071321
• PubChem CID: 9582337

理论计算性质

• Acid pKa: 9.277846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8330436
• LogD (pH = 7.4): 3.828048
• Log P: 3.833108
• 摩尔折射率: 101.6882 cm^3
• 极化性: 37.206696 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true