9-methoxy-7-(pyridin-3-yl)-4-[4-(trifluoromethoxy)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 503267
• Molecular Formular: C22H19F3N2O5S
• Molecular Mass: 480.4568696
• Monoisotopic Mass: 480.09667738
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cnccc2)OC)OCC1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1ccc(cc1)OC(F)(F)F)c1cccnc1
• InChI: InChI=1S/C22H19F3N2O5S/c1-30-20-12-16(15-3-2-8-26-13-15)11-17-14-27(9-10-31-21(17)20)33(28,29)19-6-4-18(5-7-19)32-22(23,24)25/h2-8,11-13H,9-10,14H2,1H3
• InChIKey: XXBFVLFGFAWLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-(pyridin-3-yl)-4-[4-(trifluoromethoxy)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-(pyridin-3-yl)-4-[4-(trifluoromethoxy)benzenesulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-(3-pyridinyl)-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.06556
• LogD (pH = 7.4): 4.1240854
• Log P: 4.124899
• Molar Refractivity: 109.6289 cm^3
• Polarizability: 45.003883 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.91
• LOG S: -3.71
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 3