4-[(5E)-5-[(4-chlorophenyl)methylidene]-2-methanehydrazonoylcyclopent-1-en-1-yl]morpholine

• ChemBase编号: 230462
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: C\1(=C\c2ccc(Cl)cc2)/C(=C(CC1)/C=N/N)N1CCOCC1
• Canonical SMILES: N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccc(cc2)Cl)/CC1
• InChI: InChI=1S/C17H20ClN3O/c18-16-5-1-13(2-6-16)11-14-3-4-15(12-20-19)17(14)21-7-9-22-10-8-21/h1-2,5-6,11-12H,3-4,7-10,19H2/b14-11+,20-12+
• InChIKey: HLVQASGOBVEBLJ-SVRYVPOOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5E)-5-[(4-chlorophenyl)methylidene]-2-methanehydrazonoylcyclopent-1-en-1-yl]morpholine
• IUPAC传统名: 4-[(5E)-5-[(4-chlorophenyl)methylidene]-2-methanehydrazonoylcyclopent-1-en-1-yl]morpholine
• 别名: [3-(4-Chloro-benzylidene)-2-morpholin-4-yl-cyclopent-1-enylmethylene]-hydrazine

登记号

• MDL号: MFCD02708603
• PubChem SID: 164286372
• PubChem CID: 6900187

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1335638
• LogD (pH = 7.4): 2.2216399
• Log P: 2.2892022
• 摩尔折射率: 93.3296 cm^3
• 极化性: 34.55825 Å^3
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%