1-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one

• ChemBase ID: 688073
• Molecular Formular: C25H25NO3
• Molecular Mass: 387.4709
• Monoisotopic Mass: 387.18344367
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)OC)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C25H25NO3/c1-18-8-10-20(11-9-18)21-15-22-17-26(12-13-29-25(22)23(16-21)28-2)24(27)14-19-6-4-3-5-7-19/h3-11,15-16H,12-14,17H2,1-2H3
• InChIKey: SHCCCKXBQUQXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• Synonyms: 9-methoxy-7-(4-methylphenyl)-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.649656
• LogD (pH = 7.4): 4.649656
• Log P: 4.649656
• Molar Refractivity: 114.7286 cm^3
• Polarizability: 45.551666 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.78
• LOG S: -5.48
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3