[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(1-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase ID: 495775
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: c1(n(cnc1)C)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(Cc1cncn1C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C13H18N4O/c1-16(8-12-6-14-9-17(12)2)7-11-5-13(18-15-11)10-3-4-10/h5-6,9-10H,3-4,7-8H2,1-2H3
• InChIKey: URHKDDYNJCRICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(1-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC Traditional name: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(3-methylimidazol-4-yl)methyl]amine
• Synonyms: 1-(5-cyclopropylisoxazol-3-yl)-N-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.01836043
• LogD (pH = 7.4): 0.6882458
• Log P: 0.7336708
• Molar Refractivity: 70.2052 cm^3
• Polarizability: 26.250326 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.33
• LOG S: -0.27
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5