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

• ChemBase ID: 863303
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1c(occ1CN(Cc1c(n2nccc2)cccc1)C)C(C)C
• Canonical SMILES: CN(Cc1ccccc1n1cccn1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H22N4O/c1-14(2)18-20-16(13-23-18)12-21(3)11-15-7-4-5-8-17(15)22-10-6-9-19-22/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: MHSKHRMCCSAQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6812716
• LogD (pH = 7.4): 2.9904613
• Log P: 3.1148844
• Molar Refractivity: 91.4043 cm^3
• Polarizability: 35.477936 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -2.66
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6