9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 524944
• Molecular Formular: C27H27N3O2S
• Molecular Mass: 457.58718
• Monoisotopic Mass: 457.18239812
• SMILES: n1(c(CN2Cc3c(c(cc(c3)c3ccc(SC)cc3)OC)OCC2)ccc1)c1ncccc1
• Canonical SMILES: CSc1ccc(cc1)c1cc2CN(CCOc2c(c1)OC)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C27H27N3O2S/c1-31-25-17-21(20-8-10-24(33-2)11-9-20)16-22-18-29(14-15-32-27(22)25)19-23-6-5-13-30(23)26-7-3-4-12-28-26/h3-13,16-17H,14-15,18-19H2,1-2H3
• InChIKey: OHUFYEIRZIAPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.019971
• LogD (pH = 7.4): 5.4886928
• Log P: 5.6859956
• Molar Refractivity: 145.8523 cm^3
• Polarizability: 53.5699 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.62
• LOG S: -5.05
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4