4-[2-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,4-oxazepan-5-one

• ChemBase ID: 643684
• Molecular Formular: C17H21FN2O3
• Molecular Mass: 320.3586432
• Monoisotopic Mass: 320.15362076
• SMILES: N1(C(=O)CN2C(=O)CCOCC2)c2c(cc(cc2)F)CCC1C
• Canonical SMILES: Fc1ccc2c(c1)CCC(N2C(=O)CN1CCOCCC1=O)C
• InChI: InChI=1S/C17H21FN2O3/c1-12-2-3-13-10-14(18)4-5-15(13)20(12)17(22)11-19-7-9-23-8-6-16(19)21/h4-5,10,12H,2-3,6-9,11H2,1H3
• InChIKey: CCXUVJCMBOXTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,4-oxazepan-5-one
• IUPAC Traditional name: 4-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,4-oxazepan-5-one
• Synonyms: 4-[2-(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-1,4-oxazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.285294
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1285155
• LogD (pH = 7.4): 1.1285155
• Log P: 1.1285155
• Molar Refractivity: 83.4667 cm^3
• Polarizability: 31.944996 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -3.74
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2