2-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazinane

• ChemBase ID: 758091
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1OCCCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCCO1
• InChI: InChI=1S/C19H21N3O2/c1-23-18-7-6-14-10-16(5-4-15(14)11-18)19-17(12-20-21-19)13-22-8-2-3-9-24-22/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,20,21)
• InChIKey: CJFOCZNFHBNDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazinane
• IUPAC Traditional name: 2-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazinane
• Synonyms: 2-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1022918
• LogD (pH = 7.4): 3.1025667
• Log P: 3.1025703
• Molar Refractivity: 94.4589 cm^3
• Polarizability: 38.86678 Å^3
• Polar Surface Area: 50.38 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: 4.04
• LOG S: -2.37
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3