2-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 750194
• Molecular Formular: C24H22N2O3
• Molecular Mass: 386.44308
• Monoisotopic Mass: 386.16304257
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C24H22N2O3/c27-21-16-20(25-19-8-3-2-7-18(19)21)23(28)26-14-5-11-24(13-15-26)12-10-17-6-1-4-9-22(17)29-24/h1-4,6-10,12,16H,5,11,13-15H2,(H,25,27)
• InChIKey: RHQOPKZKTMCVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-1H-quinolin-4-one
• Synonyms: 2-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.290242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6717737
• LogD (pH = 7.4): 3.622621
• Log P: 3.6724515
• Molar Refractivity: 115.3312 cm^3
• Polarizability: 42.49713 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.58
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 1