4-[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 330845
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(N2Cc3c(OCC2)cccc3)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H27FN4O/c1-17-21-15-19(25)8-9-22(21)27-24(26-17)28-11-4-6-20(10-12-28)29-13-14-30-23-7-3-2-5-18(23)16-29/h2-3,5,7-9,15,20H,4,6,10-14,16H2,1H3
• InChIKey: LIPAJVMBFIUJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[1-(6-fluoro-4-methyl-2-quinazolinyl)-4-azepanyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6106094
• LogD (pH = 7.4): 3.3767455
• Log P: 4.4254103
• Molar Refractivity: 117.1855 cm^3
• Polarizability: 45.51042 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.75
• LOG S: -5.36
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2