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

• ChemBase ID: 662492
• Molecular Formular: C25H25F2NO4
• Molecular Mass: 441.4671064
• Monoisotopic Mass: 441.17516473
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1)F)F)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H25F2NO4/c1-29-22-6-4-5-19(25(22)31-3)17-12-18-15-28(9-10-32-24(18)23(13-17)30-2)14-16-7-8-20(26)21(27)11-16/h4-8,11-13H,9-10,14-15H2,1-3H3
• InChIKey: UIKCJHWGCKEPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9064102
• LogD (pH = 7.4): 4.736342
• Log P: 4.769535
• Molar Refractivity: 118.6661 cm^3
• Polarizability: 46.560555 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.65
• LOG S: -4.71
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3