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

• ChemBase ID: 320881
• Molecular Formular: C22H19F3N2O4S
• Molecular Mass: 464.4574696
• Monoisotopic Mass: 464.10176276
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cnccc2)OC)OCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cccc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C22H19F3N2O4S/c1-30-20-11-16(15-4-3-7-26-13-15)10-17-14-27(8-9-31-21(17)20)32(28,29)19-6-2-5-18(12-19)22(23,24)25/h2-7,10-13H,8-9,14H2,1H3
• InChIKey: MNYKNHAIECZBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5122967
• LogD (pH = 7.4): 3.5708225
• Log P: 3.5716357
• Molar Refractivity: 112.5323 cm^3
• Polarizability: 44.257664 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: 4.51
• LOG S: -4.0
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 2