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

• ChemBase ID: 372290
• Molecular Formular: C24H24FNO3S
• Molecular Mass: 425.5156632
• Monoisotopic Mass: 425.14609285
• SMILES: N1(c2c(SC(c3c(F)cccc3)CC1)cc(cc2)OC)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cc(OC)ccc1O)c1ccccc1F
• InChI: InChI=1S/C24H24FNO3S/c1-28-17-8-10-22(27)16(13-17)15-26-12-11-23(19-5-3-4-6-20(19)25)30-24-14-18(29-2)7-9-21(24)26/h3-10,13-14,23,27H,11-12,15H2,1-2H3
• InChIKey: DDYQRKBERCVVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.634089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4221954
• LogD (pH = 7.4): 5.420373
• Log P: 5.422893
• Molar Refractivity: 120.2594 cm^3
• Polarizability: 45.622433 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: 5.98
• LOG S: -5.66
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3