6-chloro-3-{[4-(6-ethoxy-4-methylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}-4H-chromen-4-one

• ChemBase ID: 349957
• Molecular Formular: C26H27ClN4O3
• Molecular Mass: 478.97058
• Monoisotopic Mass: 478.17716842
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2c(=O)c3c(oc2)ccc(c3)Cl)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C26H27ClN4O3/c1-3-33-20-6-7-23-21(14-20)17(2)28-26(29-23)31-10-4-9-30(11-12-31)15-18-16-34-24-8-5-19(27)13-22(24)25(18)32/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3
• InChIKey: BOVZQWOBPYXICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-{[4-(6-ethoxy-4-methylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 6-chloro-3-{[4-(6-ethoxy-4-methylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}chromen-4-one
• Synonyms: 6-chloro-3-{[4-(6-ethoxy-4-methyl-2-quinazolinyl)-1,4-diazepan-1-yl]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.8566816
• LogD (pH = 7.4): 4.214827
• Log P: 4.3563604
• Molar Refractivity: 133.8573 cm^3
• Polarizability: 51.88619 Å^3
• Polar Surface Area: 67.79 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0
• Log P: 4.92
• LOG S: -5.97
• Polar Surface Area: 71.7 Å^2