(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-(morpholin-4-yl)cyclopent-1-ene-1-carbaldehyde

• ChemBase编号: 228930
• 分子式: C17H17Cl2NO2
• 平均质量: 338.22838
• 单一同位素质量: 337.06363415
• SMILES: C\1(=C\c2c(cc(cc2)Cl)Cl)/C(=C(CC1)C=O)N1CCOCC1
• Canonical SMILES: O=CC1=C(N2CCOCC2)/C(=C/c2ccc(cc2Cl)Cl)/CC1
• InChI: InChI=1S/C17H17Cl2NO2/c18-15-4-3-12(16(19)10-15)9-13-1-2-14(11-21)17(13)20-5-7-22-8-6-20/h3-4,9-11H,1-2,5-8H2/b13-9+
• InChIKey: QSUVTLGAORQELD-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-[(2,4-dichlorophenyl)methylidene]-2-(morpholin-4-yl)cyclopent-1-ene-1-carbaldehyde
• IUPAC传统名: (3E)-3-[(2,4-dichlorophenyl)methylidene]-2-(morpholin-4-yl)cyclopent-1-ene-1-carbaldehyde
• 别名: 3-(2,4-Dichloro-benzylidene)-2-morpholin-4-yl-cyclopent-1-enecarbaldehyde

登记号

• MDL号: MFCD02708601
• PubChem SID: 164284840
• PubChem CID: 2322909

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1735227
• LogD (pH = 7.4): 3.1770163
• Log P: 3.1770608
• 摩尔折射率: 91.5932 cm^3
• 极化性: 34.377167 Å^3
• 极化表面积: 29.54 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%