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

• ChemBase ID: 398125
• Molecular Formular: C21H18ClFN2O4S
• Molecular Mass: 448.8950232
• Monoisotopic Mass: 448.06598397
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2ncc(cc2)Cl)OC)OCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1ccc(cc1)F)c1ccc(cn1)Cl
• InChI: InChI=1S/C21H18ClFN2O4S/c1-28-20-11-14(19-7-2-16(22)12-24-19)10-15-13-25(8-9-29-21(15)20)30(26,27)18-5-3-17(23)4-6-18/h2-7,10-12H,8-9,13H2,1H3
• InChIKey: FYAPYTCUNLVXPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8259287
• LogD (pH = 7.4): 3.8263786
• Log P: 3.8263843
• Molar Refractivity: 111.2078 cm^3
• Polarizability: 44.805 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: 4.78
• LOG S: -4.04
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 2