2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 743725
• 分子式: C18H20FNO2
• 平均质量: 301.3553032
• 单一同位素质量: 301.14780711
• SMILES: c1(c(c(OC)ccc1)O)CN(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(Cc1cccc(c1O)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO2/c1-3-11-20(12-14-7-9-16(19)10-8-14)13-15-5-4-6-17(22-2)18(15)21/h3-10,21H,1,11-13H2,2H3
• InChIKey: NVIYTWUSCHNVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methoxyphenol
• 别名: 2-{[allyl(4-fluorobenzyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.287963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4099282
• LogD (pH = 7.4): 3.1697528
• Log P: 3.7456236
• 摩尔折射率: 87.0365 cm^3
• 极化性: 33.179893 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: 3.79
• LOG S: -3.63
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7