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

• ChemBase ID: 365121
• Molecular Formular: C23H22FNO2S
• Molecular Mass: 395.4896832
• Monoisotopic Mass: 395.13552817
• SMILES: N1(c2c(SC(c3c(F)cccc3)CC1)cc(cc2)OC)Cc1cc(O)ccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(c1)O)c1ccccc1F
• InChI: InChI=1S/C23H22FNO2S/c1-27-18-9-10-21-23(14-18)28-22(19-7-2-3-8-20(19)24)11-12-25(21)15-16-5-4-6-17(26)13-16/h2-10,13-14,22,26H,11-12,15H2,1H3
• InChIKey: JIDSIEKFYUUATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.414957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.5780396
• LogD (pH = 7.4): 5.576382
• Log P: 5.5805645
• Molar Refractivity: 113.7962 cm^3
• Polarizability: 43.10328 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.88
• LOG S: -5.98
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3