4-benzyl-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 316644
• Molecular Formular: C24H25NO2
• Molecular Mass: 359.4608
• Monoisotopic Mass: 359.18852905
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1ccccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C24H25NO2/c1-18-8-10-20(11-9-18)21-14-22-17-25(16-19-6-4-3-5-7-19)12-13-27-24(22)23(15-21)26-2/h3-11,14-15H,12-13,16-17H2,1-2H3
• InChIKey: NZIPYTXLICCBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-benzyl-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-benzyl-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): 3.192542
• LogD (pH = 7.4): 4.878582
• Log P: 5.312895
• Molar Refractivity: 110.3481 cm^3
• Polarizability: 44.09318 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: 5.83
• LOG S: -4.84
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3