4-[(2,5-difluorophenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 746577
• Molecular Formular: C23H23F2N3O2
• Molecular Mass: 411.4444264
• Monoisotopic Mass: 411.17583343
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1c(ccc(c1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(F)ccc1F)c1nc(C)cnc1C
• InChI: InChI=1S/C23H23F2N3O2/c1-14-11-26-15(2)22(27-14)16-8-18-13-28(6-7-30-23(18)21(10-16)29-3)12-17-9-19(24)4-5-20(17)25/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: PJAQAFACBZYERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-difluorophenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(2,5-difluorophenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2,5-difluorobenzyl)-7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6811717
• LogD (pH = 7.4): 3.2812734
• Log P: 3.2981234
• Molar Refractivity: 110.2369 cm^3
• Polarizability: 43.267715 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.15
• LOG S: -4.66
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3