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

• ChemBase ID: 432193
• Molecular Formular: C22H18ClF3N2O4S
• Molecular Mass: 498.9025296
• Monoisotopic Mass: 498.06279041
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2ncc(cc2)Cl)OC)OCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1ccc(cc1)C(F)(F)F)c1ccc(cn1)Cl
• InChI: InChI=1S/C22H18ClF3N2O4S/c1-31-20-11-14(19-7-4-17(23)12-27-19)10-15-13-28(8-9-32-21(15)20)33(29,30)18-5-2-16(3-6-18)22(24,25)26/h2-7,10-12H,8-9,13H2,1H3
• InChIKey: YBIWHADFMSATTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.561075
• LogD (pH = 7.4): 4.561525
• Log P: 4.5615306
• Molar Refractivity: 116.9651 cm^3
• Polarizability: 46.21122 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.52
• LOG S: -5.14
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 2