2-[3-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 657704
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: N(Cc1cc(OCCO)ccc1)(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C19H22FNO2/c1-2-10-21(14-16-6-8-18(20)9-7-16)15-17-4-3-5-19(13-17)23-12-11-22/h2-9,13,22H,1,10-12,14-15H2
• InChIKey: XAARFKKWPOYQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]ethanol
• 别名: 2-(3-{[allyl(4-fluorobenzyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2976198
• LogD (pH = 7.4): 3.0471833
• Log P: 3.6652942
• 摩尔折射率: 91.3479 cm^3
• 极化性: 35.035927 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.66
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9