2-fluoro-6-methoxy-4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenol

• ChemBase ID: 660914
• Molecular Formular: C15H18FNO2S
• Molecular Mass: 295.3723232
• Monoisotopic Mass: 295.10422804
• SMILES: c1(c(ccs1)C)CN(Cc1cc(c(c(c1)OC)O)F)C
• Canonical SMILES: COc1cc(CN(Cc2sccc2C)C)cc(c1O)F
• InChI: InChI=1S/C15H18FNO2S/c1-10-4-5-20-14(10)9-17(2)8-11-6-12(16)15(18)13(7-11)19-3/h4-7,18H,8-9H2,1-3H3
• InChIKey: YZFYUKDCYRIUTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methoxy-4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenol
• IUPAC Traditional name: 2-fluoro-6-methoxy-4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenol
• Synonyms: 2-fluoro-6-methoxy-4-({methyl[(3-methyl-2-thienyl)methyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.139467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1343954
• LogD (pH = 7.4): 2.8881073
• Log P: 3.368288
• Molar Refractivity: 79.8049 cm^3
• Polarizability: 30.180906 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -3.1
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5