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

• ChemBase ID: 831865
• Molecular Formular: C24H23ClFNO3
• Molecular Mass: 427.8957232
• Monoisotopic Mass: 427.1350495
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1c(F)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1F)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H23ClFNO3/c1-28-22-8-7-19(25)13-20(22)17-11-18-15-27(14-16-5-3-4-6-21(16)26)9-10-30-24(18)23(12-17)29-2/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: SROZKRYMYBWVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1797457
• LogD (pH = 7.4): 5.3122983
• Log P: 5.388549
• Molar Refractivity: 116.7913 cm^3
• Polarizability: 46.24154 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: 5.69
• LOG S: -5.24
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3