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

• ChemBase ID: 761455
• Molecular Formular: C15H19NO2S
• Molecular Mass: 277.38186
• Monoisotopic Mass: 277.11364985
• SMILES: c1(CN(Cc2c(ccs2)C)C)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(Cc1sccc1C)C)O
• InChI: InChI=1S/C15H19NO2S/c1-11-7-8-19-15(11)10-16(2)9-12-13(17)5-4-6-14(12)18-3/h4-8,17H,9-10H2,1-3H3
• InChIKey: LRIJNIYXVGMLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.103969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71907175
• LogD (pH = 7.4): 2.4223585
• Log P: 2.9356186
• Molar Refractivity: 79.5885 cm^3
• Polarizability: 30.496338 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: 3.22
• LOG S: -2.39
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5