4-hydroxy-N'-{[4-(propan-2-yl)phenyl]methyl}benzohydrazide

• ChemBase编号: 4539
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: N(Cc1ccc(cc1)C(C)C)NC(=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)NNCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)
• InChIKey: MFDXHRPPSJRQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N'-{[4-(propan-2-yl)phenyl]methyl}benzohydrazide
• IUPAC传统名: 4-hydroxy-N'-[(4-isopropylphenyl)methyl]benzohydrazide
• 别名: 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE

登记号

• PubChem SID: 160967971; 99443355
• PubChem CID: 9549223

理论计算性质

JChem

• Acid pKa: 8.402885
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.412002
• LogD (pH = 7.4): 3.3760946
• Log P: 3.4170034
• 摩尔折射率: 94.7323 cm^3
• 极化性: 32.069103 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.48
• LOG S: -4.23
• 溶解度: 1.69e-02 g/l

详细说明

DrugBank - DB06884

Drug information: experimental