methyl 4-({9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)benzoate

• ChemBase ID: 723852
• Molecular Formular: C26H27NO4S
• Molecular Mass: 449.56188
• Monoisotopic Mass: 449.16607935
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)SC
• InChI: InChI=1S/C26H27NO4S/c1-29-24-15-21(19-8-10-23(32-3)11-9-19)14-22-17-27(12-13-31-25(22)24)16-18-4-6-20(7-5-18)26(28)30-2/h4-11,14-15H,12-13,16-17H2,1-3H3
• InChIKey: IVUPBSIBALCWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)benzoate
• Synonyms: methyl 4-{[9-methoxy-7-[4-(methylthio)phenyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7490032
• LogD (pH = 7.4): 5.2265577
• Log P: 5.4311676
• Molar Refractivity: 130.0911 cm^3
• Polarizability: 51.54286 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.86
• LOG S: -5.47
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4