4-fluoro-2-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol

• ChemBase ID: 862095
• Molecular Formular: C16H18FNOS
• Molecular Mass: 291.3836232
• Monoisotopic Mass: 291.10931342
• SMILES: c1(CN(Cc2sc(cc2)C)CC=C)c(ccc(c1)F)O
• Canonical SMILES: C=CCN(Cc1cc(F)ccc1O)Cc1ccc(s1)C
• InChI: InChI=1S/C16H18FNOS/c1-3-8-18(11-15-6-4-12(2)20-15)10-13-9-14(17)5-7-16(13)19/h3-7,9,19H,1,8,10-11H2,2H3
• InChIKey: XVNHMUXWSYHQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• IUPAC Traditional name: 4-fluoro-2-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• Synonyms: 2-({allyl[(5-methyl-2-thienyl)methyl]amino}methyl)-4-fluorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8630247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0287683
• LogD (pH = 7.4): 3.7180572
• Log P: 4.0457454
• Molar Refractivity: 82.5195 cm^3
• Polarizability: 31.07756 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.39
• LOG S: -3.48
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6