7-fluoro-3-{[(3-hydroxypropyl)amino]methyl}-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 633319
• Molecular Formular: C19H20FN3O2
• Molecular Mass: 341.3794032
• Monoisotopic Mass: 341.15395512
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCCO)Cc1ncccc1
• Canonical SMILES: OCCCNCc1cc2ccc(cc2n(c1=O)Cc1ccccn1)F
• InChI: InChI=1S/C19H20FN3O2/c20-16-6-5-14-10-15(12-21-7-3-9-24)19(25)23(18(14)11-16)13-17-4-1-2-8-22-17/h1-2,4-6,8,10-11,21,24H,3,7,9,12-13H2
• InChIKey: IGNLVXVPSXMMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-{[(3-hydroxypropyl)amino]methyl}-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-{[(3-hydroxypropyl)amino]methyl}-1-(pyridin-2-ylmethyl)quinolin-2-one
• Synonyms: 7-fluoro-3-{[(3-hydroxypropyl)amino]methyl}-1-(2-pyridinylmethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9318696
• LogD (pH = 7.4): -0.30940023
• Log P: 1.0025185
• Molar Refractivity: 94.2666 cm^3
• Polarizability: 35.856518 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -3.35
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7