7-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-4-methyl-2H-chromen-2-one

• ChemBase ID: 771135
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1onc(c1)CC)C)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C18H20N2O3/c1-4-14-9-15(23-19-14)11-20(3)10-13-5-6-16-12(2)7-18(21)22-17(16)8-13/h5-9H,4,10-11H2,1-3H3
• InChIKey: QWKCDXMWXNLDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-4-methylchromen-2-one
• Synonyms: 7-{[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]methyl}-4-methyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1527876
• LogD (pH = 7.4): 2.648474
• Log P: 2.8650765
• Molar Refractivity: 89.5238 cm^3
• Polarizability: 33.762688 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.91
• LOG S: -2.96
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 5