4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 320286
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)F)C)N1CCC(N2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1F)N1CCC(CC1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H27FN4O/c1-16-13-20-17(2)26-24(27-22(20)14-21(16)25)28-9-7-19(8-10-28)29-11-12-30-23-6-4-3-5-18(23)15-29/h3-6,13-14,19H,7-12,15H2,1-2H3
• InChIKey: VMWZEXAPBQLSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[1-(7-fluoro-4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 4.69
• LOG S: -5.66

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8017323
• LogD (pH = 7.4): 3.6121035
• Log P: 4.4214687
• Molar Refractivity: 117.5821 cm^3
• Polarizability: 45.43215 Å^3
• Polar Surface Area: 41.49 Å^2