2-[(furan-2-ylmethyl)[(2-methylphenyl)methyl]amino]ethan-1-ol

• ChemBase ID: 484725
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: c1(occc1)CN(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(Cc1ccccc1C)Cc1ccco1
• InChI: InChI=1S/C15H19NO2/c1-13-5-2-3-6-14(13)11-16(8-9-17)12-15-7-4-10-18-15/h2-7,10,17H,8-9,11-12H2,1H3
• InChIKey: XVINFYMFJLDLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)[(2-methylphenyl)methyl]amino]ethan-1-ol
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)[(2-methylphenyl)methyl]amino]ethanol
• Synonyms: 2-[(2-furylmethyl)(2-methylbenzyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07419054
• LogD (pH = 7.4): 1.8360871
• Log P: 2.5226817
• Molar Refractivity: 72.9377 cm^3
• Polarizability: 28.060991 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -2.37
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 6