(3E)-3-{[4-(diethylamino)phenyl]methylidene}-2-(morpholin-4-yl)cyclopent-1-ene-1-carbaldehyde

• ChemBase编号: 228925
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C\1(=C\c2ccc(N(CC)CC)cc2)/C(=C(CC1)C=O)N1CCOCC1
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/1\CCC(=C1N1CCOCC1)C=O)CC
• InChI: InChI=1S/C21H28N2O2/c1-3-22(4-2)20-9-5-17(6-10-20)15-18-7-8-19(16-24)21(18)23-11-13-25-14-12-23/h5-6,9-10,15-16H,3-4,7-8,11-14H2,1-2H3/b18-15+
• InChIKey: HVJFSYHDCLRTNJ-OBGWFSINSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-{[4-(diethylamino)phenyl]methylidene}-2-(morpholin-4-yl)cyclopent-1-ene-1-carbaldehyde
• IUPAC传统名: (3E)-3-{[4-(diethylamino)phenyl]methylidene}-2-(morpholin-4-yl)cyclopent-1-ene-1-carbaldehyde
• 别名: 3-(4-Diethylamino-benzylidene)-2-morpholin-4-yl-cyclopent-1-enecarbaldehyde

登记号

• MDL号: MFCD02708611
• PubChem SID: 164284835
• PubChem CID: 2322927

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3996325
• LogD (pH = 7.4): 2.783299
• Log P: 2.7906313
• 摩尔折射率: 105.9094 cm^3
• 极化性: 39.12892 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%