7-fluoro-3-{[2-(furan-2-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 841095
• Molecular Formular: C18H17FN2O2
• Molecular Mass: 312.3381832
• Monoisotopic Mass: 312.12740601
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1C(c2occc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC1c1ccco1
• InChI: InChI=1S/C18H17FN2O2/c19-14-6-5-12-9-13(18(22)20-15(12)10-14)11-21-7-1-3-16(21)17-4-2-8-23-17/h2,4-6,8-10,16H,1,3,7,11H2,(H,20,22)
• InChIKey: VVQBQWFPCILXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-{[2-(furan-2-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-{[2-(furan-2-yl)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 7-fluoro-3-{[2-(2-furyl)pyrrolidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13938285
• LogD (pH = 7.4): 1.9130296
• Log P: 2.8136544
• Molar Refractivity: 87.5689 cm^3
• Polarizability: 32.278633 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.3
• Polar Surface Area: 49.24 Å^2
• Rotatable Bonds: 3