4-(4-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase ID: 346551
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: c1(cocc1)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1cocc1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H25NO2/c1-18(2,20)10-8-15-4-6-16(7-5-15)12-19(3)13-17-9-11-21-14-17/h4-7,9,11,14,20H,8,10,12-13H2,1-3H3
• InChIKey: MHPCMDVYOITMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-(4-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol
• Synonyms: 4-(4-{[(3-furylmethyl)(methyl)amino]methyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9052789
• LogD (pH = 7.4): 2.675881
• Log P: 3.442393
• Molar Refractivity: 86.9556 cm^3
• Polarizability: 33.5922 Å^3
• Polar Surface Area: 36.61 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: 3.37
• LOG S: -3.17
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 7