4-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 518298
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C18H22N2O4/c1-19-15-6-3-2-5-13(15)14(11-16(19)22)17(23)20-9-4-7-18(24,12-21)8-10-20/h2-3,5-6,11,21,24H,4,7-10,12H2,1H3
• InChIKey: GIAKRKWASHGEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-1-methylquinolin-2-one
• Synonyms: 4-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}-1-methyl-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33820686
• LogD (pH = 7.4): -0.33820608
• Log P: -0.3382059
• Molar Refractivity: 90.5607 cm^3
• Polarizability: 34.4606 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -2.66
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 2