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

• ChemBase ID: 743725
• Molecular Formular: C18H20FNO2
• Molecular Mass: 301.3553032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methoxyphenol
• IUPAC Traditional name: 2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methoxyphenol
• Synonyms: 2-{[allyl(4-fluorobenzyl)amino]methyl}-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.287963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4099282
• LogD (pH = 7.4): 3.1697528
• Log P: 3.7456236
• Molar Refractivity: 87.0365 cm^3
• Polarizability: 33.179893 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -3.63
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7