1-[4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 751172
• 分子式: C19H20FNO
• 平均质量: 297.3666032
• 单一同位素质量: 297.15289249
• SMILES: C(=O)(c1ccc(CN(Cc2ccc(F)cc2)CC=C)cc1)C
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H20FNO/c1-3-12-21(14-17-6-10-19(20)11-7-17)13-16-4-8-18(9-5-16)15(2)22/h3-11H,1,12-14H2,2H3
• InChIKey: IIAIYVYICNVARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]ethanone
• 别名: 1-(4-{[allyl(4-fluorobenzyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.08691
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4437277
• LogD (pH = 7.4): 3.886727
• Log P: 4.070715
• 摩尔折射率: 88.9952 cm^3
• 极化性: 33.800594 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.86
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7