6-chloro-1-phenyl-5-[(2-phenylhydrazin-1-ylidene)methyl]-1,2,3,4-tetrahydropyridin-2-one

• ChemBase编号: 83397
• 分子式: C18H16ClN3O
• 平均质量: 325.79214
• 单一同位素质量: 325.09818983
• SMILES: N1(c2ccccc2)C(=C(/C=N/Nc2ccccc2)CCC1=O)Cl
• Canonical SMILES: O=C1CCC(=C(N1c1ccccc1)Cl)/C=N/Nc1ccccc1
• InChI: InChI=1S/C18H16ClN3O/c19-18-14(13-20-21-15-7-3-1-4-8-15)11-12-17(23)22(18)16-9-5-2-6-10-16/h1-10,13,21H,11-12H2
• InChIKey: UONAOLFJFMHXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1-phenyl-5-[(2-phenylhydrazin-1-ylidene)methyl]-1,2,3,4-tetrahydropyridin-2-one
• IUPAC传统名: 6-chloro-1-phenyl-5-[(2-phenylhydrazin-1-ylidene)methyl]-3,4-dihydropyridin-2-one
• 别名: 2-chloro-6-oxo-1-phenyl-1,4,5,6-tetrahydro-3-pyridinecarboxaldehyde 3-phenylhydrazone

登记号

• MDL号: MFCD00100767
• PubChem SID: 162070515
• PubChem CID: 9582281

理论计算性质

• Acid pKa: 16.845514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.924355
• LogD (pH = 7.4): 3.959091
• Log P: 3.9612863
• 摩尔折射率: 103.288 cm^3
• 极化性: 34.888496 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true