4-(4-ethenylbenzoyl)-2-[(4-fluorophenyl)methyl]morpholine

• ChemBase编号: 547200
• 分子式: C20H20FNO2
• 平均质量: 325.3767032
• 单一同位素质量: 325.14780711
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FNO2/c1-2-15-3-7-17(8-4-15)20(23)22-11-12-24-19(14-22)13-16-5-9-18(21)10-6-16/h2-10,19H,1,11-14H2
• InChIKey: HJIOKJGMGUIBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethenylbenzoyl)-2-[(4-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-(4-ethenylbenzoyl)-2-[(4-fluorophenyl)methyl]morpholine
• 别名: 2-(4-fluorobenzyl)-4-(4-vinylbenzoyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.005043
• LogD (pH = 7.4): 4.005043
• Log P: 4.005043
• 摩尔折射率: 92.9448 cm^3
• 极化性: 35.08709 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.82
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4