2-(2-fluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 550273
• Molecular Formular: C21H22FN3OS
• Molecular Mass: 383.4822832
• Monoisotopic Mass: 383.14676156
• SMILES: N1(c2c(SC(c3c(F)cccc3)CC1)cc(cc2)OC)Cc1nc([nH]c1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1c[nH]c(n1)C)c1ccccc1F
• InChI: InChI=1S/C21H22FN3OS/c1-14-23-12-15(24-14)13-25-10-9-20(17-5-3-4-6-18(17)22)27-21-11-16(26-2)7-8-19(21)25/h3-8,11-12,20H,9-10,13H2,1-2H3,(H,23,24)
• InChIKey: PRRQYLOIEKNIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.437581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8398526
• LogD (pH = 7.4): 3.873835
• Log P: 3.9701962
• Molar Refractivity: 108.6886 cm^3
• Polarizability: 41.08086 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.65
• LOG S: -5.86
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3