1-(2-chloroprop-2-en-1-yl)-7-fluoro-3-({[3-(morpholin-4-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 692003
• Molecular Formular: C20H25ClFN3O2
• Molecular Mass: 393.8828032
• Monoisotopic Mass: 393.16193296
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCCN1CCOCC1)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CNCCCN2CCOCC2)cc2c1cc(F)cc2
• InChI: InChI=1S/C20H25ClFN3O2/c1-15(21)14-25-19-12-18(22)4-3-16(19)11-17(20(25)26)13-23-5-2-6-24-7-9-27-10-8-24/h3-4,11-12,23H,1-2,5-10,13-14H2
• InChIKey: DKFUNYFLBIAXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroprop-2-en-1-yl)-7-fluoro-3-({[3-(morpholin-4-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-(2-chloroprop-2-en-1-yl)-7-fluoro-3-({[3-(morpholin-4-yl)propyl]amino}methyl)quinolin-2-one
• Synonyms: 1-(2-chloro-2-propen-1-yl)-7-fluoro-3-({[3-(4-morpholinyl)propyl]amino}methyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9423141
• LogD (pH = 7.4): 0.11142218
• Log P: 1.872505
• Molar Refractivity: 107.0133 cm^3
• Polarizability: 40.687458 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -1.95
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 8