4-(3-methyl-1,2-oxazol-5-yl)-7-phenoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 731475
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: c1(C2c3c(NC(=O)C2)cc(Oc2ccccc2)cc3)onc(c1)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1onc(c1)C)Oc1ccccc1
• InChI: InChI=1S/C19H16N2O3/c1-12-9-18(24-21-12)16-11-19(22)20-17-10-14(7-8-15(16)17)23-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,20,22)
• InChIKey: GEPXDNIDEUSIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1,2-oxazol-5-yl)-7-phenoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(3-methyl-1,2-oxazol-5-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(3-methylisoxazol-5-yl)-7-phenoxy-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7756872
• LogD (pH = 7.4): 2.7756915
• Log P: 2.775692
• Molar Refractivity: 91.0583 cm^3
• Polarizability: 33.98182 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.07
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3