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

• ChemBase ID: 403763
• Molecular Formular: C24H24FNO3
• Molecular Mass: 393.4506632
• Monoisotopic Mass: 393.17402185
• SMILES: c12c(c(cc(c1)c1ccc(cc1)OC)OC)OCCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)F)c1ccc(cc1)OC
• InChI: InChI=1S/C24H24FNO3/c1-27-22-9-5-18(6-10-22)19-13-20-16-26(15-17-3-7-21(25)8-4-17)11-12-29-24(20)23(14-19)28-2/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: OTZDYRHGQFNRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3082094
• LogD (pH = 7.4): 4.6485186
• Log P: 4.7845044
• Molar Refractivity: 111.9865 cm^3
• Polarizability: 44.389603 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.4
• LOG S: -4.38
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3