(E)-N-{[3-methoxy-4-(pentyloxy)phenyl]methylidene}hydroxylamine

• ChemBase编号: 232421
• 分子式: C13H19NO3
• 平均质量: 237.29486
• 单一同位素质量: 237.13649347
• SMILES: c1(c(ccc(c1)/C=N/O)OCCCCC)OC
• Canonical SMILES: CCCCCOc1ccc(cc1OC)/C=N/O
• InChI: InChI=1S/C13H19NO3/c1-3-4-5-8-17-12-7-6-11(10-14-15)9-13(12)16-2/h6-7,9-10,15H,3-5,8H2,1-2H3/b14-10+
• InChIKey: NPIYEUGVMDFDGE-GXDHUFHOSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[3-methoxy-4-(pentyloxy)phenyl]methylidene}hydroxylamine
• IUPAC传统名: (E)-N-{[3-methoxy-4-(pentyloxy)phenyl]methylidene}hydroxylamine
• 别名: 3-Methoxy-4-pentyloxy-benzaldehyde oxime

登记号

• MDL号: MFCD04612957
• PubChem SID: 164288331
• PubChem CID: 6906242

理论计算性质

• Acid pKa: 8.229017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1472023
• LogD (pH = 7.4): 3.0885315
• Log P: 3.148353
• 摩尔折射率: 67.8647 cm^3
• 极化性: 25.977936 Å^3
• 极化表面积: 51.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.581

产品相关信息

• 纯度: 95%