6-{[ethyl(oxan-4-yl)amino]methyl}naphthalen-2-ol

• ChemBase ID: 725619
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: N(Cc1cc2c(cc(cc2)O)cc1)(C1CCOCC1)CC
• Canonical SMILES: CCN(C1CCOCC1)Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C18H23NO2/c1-2-19(17-7-9-21-10-8-17)13-14-3-4-16-12-18(20)6-5-15(16)11-14/h3-6,11-12,17,20H,2,7-10,13H2,1H3
• InChIKey: CAYSDTLUCCSFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[ethyl(oxan-4-yl)amino]methyl}naphthalen-2-ol
• IUPAC Traditional name: 6-{[ethyl(oxan-4-yl)amino]methyl}naphthalen-2-ol
• Synonyms: 6-{[ethyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.563163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53869635
• LogD (pH = 7.4): 0.39223832
• Log P: 2.2196953
• Molar Refractivity: 86.2559 cm^3
• Polarizability: 34.70982 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: 3.17
• LOG S: -2.4
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4