4-(3-fluoropyridin-4-yl)-7-phenoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 859690
• Molecular Formular: C20H15FN2O2
• Molecular Mass: 334.3437032
• Monoisotopic Mass: 334.11175595
• SMILES: C1(c2c(NC(=O)C1)cc(Oc1ccccc1)cc2)c1c(F)cncc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccncc1F)Oc1ccccc1
• InChI: InChI=1S/C20H15FN2O2/c21-18-12-22-9-8-15(18)17-11-20(24)23-19-10-14(6-7-16(17)19)25-13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,23,24)
• InChIKey: RFCNFQMEGVUWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3622415
• LogD (pH = 7.4): 3.3627517
• Log P: 3.3627586
• Molar Refractivity: 93.1298 cm^3
• Polarizability: 34.99195 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -4.78
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3