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

• ChemBase ID: 430078
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c(cc(o1)C)CN(Cc1cc(Cn2nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(Cc1noc(c1)C)C
• InChI: InChI=1S/C18H22N4O2/c1-14-9-17(20-24-14)13-21(2)11-15-5-6-18(23-3)16(10-15)12-22-8-4-7-19-22/h4-10H,11-13H2,1-3H3
• InChIKey: GOKOJVYWPFOSPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.196101
• Log P: 2.2793562
• Molar Refractivity: 105.262 cm^3
• Polarizability: 35.39363 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0313308

供应商提供(Chembridge)

• Log P: 1.65
• LOG S: -1.98
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0