[(2E)-3-(furan-2-yl)prop-2-en-1-yl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase ID: 703932
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c(cc(o1)CN(C/C=C/c1occc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)C/C=C/c1ccco1
• InChI: InChI=1S/C17H17N3O2/c1-20(9-3-6-15-7-4-10-21-15)13-16-11-17(19-22-16)14-5-2-8-18-12-14/h2-8,10-12H,9,13H2,1H3/b6-3+
• InChIKey: JBEGVGSDBDDRRR-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-(furan-2-yl)prop-2-en-1-yl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC Traditional name: [(2E)-3-(furan-2-yl)prop-2-en-1-yl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• Synonyms: (2E)-3-(2-furyl)-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35274497
• LogD (pH = 7.4): 2.0254972
• Log P: 2.4092278
• Molar Refractivity: 85.8496 cm^3
• Polarizability: 33.401768 Å^3
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.28
• LOG S: -2.29
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 6