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

• ChemBase ID: 407969
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1OCCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCO1
• InChI: InChI=1S/C18H19N3O2/c1-22-17-6-5-13-9-15(4-3-14(13)10-17)18-16(11-19-20-18)12-21-7-2-8-23-21/h3-6,9-11H,2,7-8,12H2,1H3,(H,19,20)
• InChIKey: HALXCMHWFHUTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5850554
• LogD (pH = 7.4): 2.5852056
• Log P: 2.5852075
• Molar Refractivity: 89.8143 cm^3
• Polarizability: 37.01996 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: 3.48
• LOG S: -2.31
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3