4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanehydrazide

• ChemBase编号: 230504
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: c1(cc(C(CC)(C)C)ccc1OCCCC(=O)NN)C(CC)(C)C
• Canonical SMILES: NNC(=O)CCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C
• InChI: InChI=1S/C20H34N2O2/c1-7-19(3,4)15-11-12-17(16(14-15)20(5,6)8-2)24-13-9-10-18(23)22-21/h11-12,14H,7-10,13,21H2,1-6H3,(H,22,23)
• InChIKey: KBLKGHFAHPNLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanehydrazide
• IUPAC传统名: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanehydrazide
• 别名: 4-[2,4-Bis-(1,1-dimethyl-propyl)-phenoxy]-butyric acid hydrazide

登记号

• MDL号: MFCD03154875
• PubChem SID: 164286414
• PubChem CID: 2349399

理论计算性质

• Acid pKa: 12.796839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6925106
• LogD (pH = 7.4): 4.6950297
• Log P: 4.6950636
• 摩尔折射率: 100.9003 cm^3
• 极化性: 39.27162 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 63 - 65°C
• 疏水性(logP): 5.604

产品相关信息

• 纯度: 95%