6-{[methyl(oxan-2-ylmethyl)amino]methyl}naphthalen-2-ol

• ChemBase ID: 460274
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c12c(cc(cc2)O)ccc(c1)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)ccc(c2)O)CC1CCCCO1
• InChI: InChI=1S/C18H23NO2/c1-19(13-18-4-2-3-9-21-18)12-14-5-6-16-11-17(20)8-7-15(16)10-14/h5-8,10-11,18,20H,2-4,9,12-13H2,1H3
• InChIKey: NAXKMAZDUFRXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[methyl(oxan-2-ylmethyl)amino]methyl}naphthalen-2-ol
• IUPAC Traditional name: 6-{[methyl(oxan-2-ylmethyl)amino]methyl}naphthalen-2-ol
• Synonyms: 6-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.820249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41535214
• LogD (pH = 7.4): 2.1087987
• Log P: 3.2098484
• Molar Refractivity: 85.8875 cm^3
• Polarizability: 34.709824 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -2.34
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4