2-{[2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-6-methoxyphenol

• ChemBase ID: 564476
• Molecular Formular: C24H23F2NO3S
• Molecular Mass: 443.5061264
• Monoisotopic Mass: 443.13667104
• SMILES: N1(c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(c1O)OC)c1ccc(cc1F)F
• InChI: InChI=1S/C24H23F2NO3S/c1-29-17-7-9-20-23(13-17)31-22(18-8-6-16(25)12-19(18)26)10-11-27(20)14-15-4-3-5-21(30-2)24(15)28/h3-9,12-13,22,28H,10-11,14H2,1-2H3
• InChIKey: RPSMTNXGJKNFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-6-methoxyphenol
• IUPAC Traditional name: 2-{[2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}-6-methoxyphenol
• Synonyms: 2-{[2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.688067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5648327
• LogD (pH = 7.4): 5.5633693
• Log P: 5.565595
• Molar Refractivity: 120.4758 cm^3
• Polarizability: 45.30844 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.87
• LOG S: -6.24
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3