6-methoxy-4-(1,4-oxazepane-4-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 764023
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C1(C(=O)N2CCCOCC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCOCCC1
• InChI: InChI=1S/C16H20N2O4/c1-21-11-3-4-14-12(9-11)13(10-15(19)17-14)16(20)18-5-2-7-22-8-6-18/h3-4,9,13H,2,5-8,10H2,1H3,(H,17,19)
• InChIKey: FNUHNJYRCLZEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-(1,4-oxazepane-4-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-4-(1,4-oxazepane-4-carbonyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-methoxy-4-(1,4-oxazepan-4-ylcarbonyl)-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06356088
• LogD (pH = 7.4): 0.06356084
• Log P: 0.0635609
• Molar Refractivity: 82.4445 cm^3
• Polarizability: 31.097149 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -1.87
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2