2-{[2-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol

• ChemBase ID: 719643
• Molecular Formular: C22H19F2NOS
• Molecular Mass: 383.4541664
• Monoisotopic Mass: 383.11554167
• SMILES: N1(c2c(SC(c3cc(c(cc3)F)F)CC1)cccc2)Cc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1CN1CCC(Sc2c1cccc2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H19F2NOS/c23-17-10-9-15(13-18(17)24)21-11-12-25(14-16-5-1-3-7-20(16)26)19-6-2-4-8-22(19)27-21/h1-10,13,21,26H,11-12,14H2
• InChIKey: OIFXGZDDRYTSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol
• IUPAC Traditional name: 2-{[2-(3,4-difluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenol
• Synonyms: 2-{[2-(3,4-difluorophenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.228212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.880579
• LogD (pH = 7.4): 5.8745704
• Log P: 5.8809376
• Molar Refractivity: 107.5494 cm^3
• Polarizability: 40.239674 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 5.93
• LOG S: -6.86
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3