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

• ChemBase ID: 343877
• Molecular Formular: C22H25NO3S
• Molecular Mass: 383.5038
• Monoisotopic Mass: 383.15551467
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)SC
• InChI: InChI=1S/C22H25NO3S/c1-4-5-6-21(24)23-11-12-26-22-18(15-23)13-17(14-20(22)25-2)16-7-9-19(27-3)10-8-16/h4,7-10,13-14H,1,5-6,11-12,15H2,2-3H3
• InChIKey: PNUJGTOXQULTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.215797
• LogD (pH = 7.4): 4.215797
• Log P: 4.215797
• Molar Refractivity: 111.5974 cm^3
• Polarizability: 44.339428 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.21
• LOG S: -4.79
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4