{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase ID: 410077
• Molecular Formular: C27H26N4O2
• Molecular Mass: 438.52094
• Monoisotopic Mass: 438.20557609
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(n2nccc2)cc1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C27H26N4O2/c1-19-25(18-30(2)17-20-9-11-21(12-10-20)31-16-6-15-28-31)29-27(33-19)24-13-14-26(32-3)23-8-5-4-7-22(23)24/h4-16H,17-18H2,1-3H3
• InChIKey: ISKCAUQKARGDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC Traditional name: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• Synonyms: 1-[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9193647
• LogD (pH = 7.4): 4.508528
• Log P: 4.804435
• Molar Refractivity: 140.9269 cm^3
• Polarizability: 52.17625 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.99
• LOG S: -5.47
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 6