1-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 491540
• Molecular Formular: C17H14Cl2N2O3
• Molecular Mass: 365.21066
• Monoisotopic Mass: 364.03814768
• SMILES: c1(c(noc1C)c1c(Cl)cccc1Cl)Cn1c(=O)c(ccc1)OC
• Canonical SMILES: COc1cccn(c1=O)Cc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H14Cl2N2O3/c1-10-11(9-21-8-4-7-14(23-2)17(21)22)16(20-24-10)15-12(18)5-3-6-13(15)19/h3-8H,9H2,1-2H3
• InChIKey: MMOZAXMNIUYCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-3-methoxypyridin-2-one
• Synonyms: 1-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl}-3-methoxypyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6362848
• LogD (pH = 7.4): 3.6362858
• Log P: 3.6362858
• Molar Refractivity: 95.2387 cm^3
• Polarizability: 36.402306 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -4.01