7-(5-chloro-2-methoxyphenyl)-4-[(3,4-difluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 500763
• Molecular Formular: C24H22ClF2NO3
• Molecular Mass: 445.8861864
• Monoisotopic Mass: 445.12562769
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1)F)F)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H22ClF2NO3/c1-29-22-6-4-18(25)12-19(22)16-10-17-14-28(7-8-31-24(17)23(11-16)30-2)13-15-3-5-20(26)21(27)9-15/h3-6,9-12H,7-8,13-14H2,1-2H3
• InChIKey: WEORAZBXDQVOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-chloro-2-methoxyphenyl)-4-[(3,4-difluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(5-chloro-2-methoxyphenyl)-4-[(3,4-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(5-chloro-2-methoxyphenyl)-4-(3,4-difluorobenzyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6863136
• LogD (pH = 7.4): 5.4995823
• Log P: 5.531251
• Molar Refractivity: 117.0077 cm^3
• Polarizability: 45.91026 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.76
• LOG S: -5.69
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3