3-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 404887
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: C1(ON=C(C1)CC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H20N4O3/c1-3-14-9-16(25-22-14)17(23)21-10-13-5-4-8-19-18(13)24-15-7-6-12(2)20-11-15/h4-8,11,16H,3,9-10H2,1-2H3,(H,21,23)
• InChIKey: HQBPMCBCNDUIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.094756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6160715
• LogD (pH = 7.4): 1.7524449
• Log P: 1.7545141
• Molar Refractivity: 91.2594 cm^3
• Polarizability: 35.434177 Å^3
• Polar Surface Area: 85.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -2.99
• Polar Surface Area: 85.7 Å^2
• Rotatable Bonds: 6