8-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylquinoline-2-carboxamide

• ChemBase ID: 626570
• Molecular Formular: C18H21FN2O3
• Molecular Mass: 332.3693432
• Monoisotopic Mass: 332.15362076
• SMILES: n1c(C(=O)N(CC2(CO)CCOCC2)C)ccc2c1c(F)ccc2
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C18H21FN2O3/c1-21(11-18(12-22)7-9-24-10-8-18)17(23)15-6-5-13-3-2-4-14(19)16(13)20-15/h2-6,22H,7-12H2,1H3
• InChIKey: GAWJGPGVVQAYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylquinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylquinoline-2-carboxamide
• Synonyms: 8-fluoro-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4764616
• LogD (pH = 7.4): 1.4764616
• Log P: 1.4764616
• Molar Refractivity: 88.1618 cm^3
• Polarizability: 34.76778 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -1.99
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4