5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-2-methoxyphenol

• ChemBase编号: 434334
• 分子式: C18H20FNO2
• 平均质量: 301.3553032
• 单一同位素质量: 301.14780711
• SMILES: c1(c(ccc(c1)CN(Cc1ccc(F)cc1)CC=C)OC)O
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C18H20FNO2/c1-3-10-20(12-14-4-7-16(19)8-5-14)13-15-6-9-18(22-2)17(21)11-15/h3-9,11,21H,1,10,12-13H2,2H3
• InChIKey: YXSNPSANZQSURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-2-methoxyphenol
• 别名: 5-{[allyl(4-fluorobenzyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.854503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0620637
• LogD (pH = 7.4): 3.696876
• Log P: 4.051831
• 摩尔折射率: 87.0365 cm^3
• 极化性: 33.179657 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.67
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7