4-[3-(hydroxymethyl)morpholine-4-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 821410
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1(C(=O)N2C(COCC2)CO)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OCC1COCCN1C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H16N2O4/c18-8-10-9-21-6-5-17(10)15(20)12-7-14(19)16-13-4-2-1-3-11(12)13/h1-4,7,10,18H,5-6,8-9H2,(H,16,19)
• InChIKey: XBSIQOVDUQMXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(hydroxymethyl)morpholine-4-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[3-(hydroxymethyl)morpholine-4-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[3-(hydroxymethyl)-4-morpholinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.366912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12019688
• LogD (pH = 7.4): -0.12019678
• Log P: -0.12019633
• Molar Refractivity: 77.931 cm^3
• Polarizability: 29.03016 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: -0.92
• LOG S: -1.83