9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 643289
• Molecular Formular: C23H25NO2S2
• Molecular Mass: 411.5801
• Monoisotopic Mass: 411.13267105
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1c(ccs1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1sccc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C23H25NO2S2/c1-16-8-11-28-22(16)15-24-9-10-26-23-19(14-24)12-18(13-21(23)25-2)17-4-6-20(27-3)7-5-17/h4-8,11-13H,9-10,14-15H2,1-3H3
• InChIKey: WKPOTSOWELEOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4674077
• LogD (pH = 7.4): 5.220229
• Log P: 5.8539934
• Molar Refractivity: 119.9969 cm^3
• Polarizability: 47.539444 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.98
• LOG S: -5.42
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3