4-(3-fluorobenzenesulfonyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 863993
• Molecular Formular: C25H21FN2O4S
• Molecular Mass: 464.5086432
• Monoisotopic Mass: 464.12060638
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCC1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cccc(c1)F)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C25H21FN2O4S/c1-31-24-13-18(19-11-17-5-2-3-8-23(17)27-15-19)12-20-16-28(9-10-32-25(20)24)33(29,30)22-7-4-6-21(26)14-22/h2-8,11-15H,9-10,16H2,1H3
• InChIKey: GYIPINGCKTWQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorobenzenesulfonyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(3-fluorobenzenesulfonyl)-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(3-fluorophenyl)sulfonyl]-9-methoxy-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.197523
• LogD (pH = 7.4): 4.211633
• Log P: 4.2118163
• Molar Refractivity: 122.8532 cm^3
• Polarizability: 50.383625 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.16
• LOG S: -4.49
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 2