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

• ChemBase ID: 795229
• Molecular Formular: C26H24ClF3N2O5S
• Molecular Mass: 568.9923696
• Monoisotopic Mass: 568.10465522
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1)c1ccccc1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)S(=O)(=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C26H24ClF3N2O5S/c27-22-13-19(26(28,29)30)14-31-24(22)17-11-18-15-32(38(33,34)21-6-2-1-3-7-21)8-10-36-25(18)23(12-17)37-16-20-5-4-9-35-20/h1-3,6-7,11-14,20H,4-5,8-10,15-16H2
• InChIKey: GIRYDJNOIRZIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)-7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(benzenesulfonyl)-7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(phenylsulfonyl)-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9800124
• LogD (pH = 7.4): 4.9801183
• Log P: 4.9801197
• Molar Refractivity: 135.2198 cm^3
• Polarizability: 53.55585 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.72
• LOG S: -5.95
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 5