4-[(3-fluorophenyl)methyl]-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 791307
• Molecular Formular: C24H24FNO2
• Molecular Mass: 377.4512632
• Monoisotopic Mass: 377.17910723
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)F)c1ccc(cc1)C
• InChI: InChI=1S/C24H24FNO2/c1-17-6-8-19(9-7-17)20-13-21-16-26(15-18-4-3-5-22(25)12-18)10-11-28-24(21)23(14-20)27-2/h3-9,12-14H,10-11,15-16H2,1-2H3
• InChIKey: IEGBEHOGUGUPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methyl]-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(3-fluorophenyl)methyl]-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(3-fluorobenzyl)-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9780056
• LogD (pH = 7.4): 5.3192472
• Log P: 5.455597
• Molar Refractivity: 110.5645 cm^3
• Polarizability: 43.657623 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.97
• LOG S: -5.21
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3