2-(4-{[2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 632127
• Molecular Formular: C25H25F2NO3S
• Molecular Mass: 457.5327064
• Monoisotopic Mass: 457.15232111
• SMILES: N1(c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(Sc2c1ccc(c2)OC)c1ccc(cc1F)F
• InChI: InChI=1S/C25H25F2NO3S/c1-30-20-7-9-23-25(15-20)32-24(21-8-4-18(26)14-22(21)27)10-11-28(23)16-17-2-5-19(6-3-17)31-13-12-29/h2-9,14-15,24,29H,10-13,16H2,1H3
• InChIKey: DNDAZFXHVPXZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(4-{[2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1760507
• LogD (pH = 7.4): 5.1790204
• Log P: 5.1790586
• Molar Refractivity: 124.7872 cm^3
• Polarizability: 47.157337 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.74
• LOG S: -6.51
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6