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

• ChemBase ID: 347282
• Molecular Formular: C25H24FN3OS
• Molecular Mass: 433.5409632
• Monoisotopic Mass: 433.16241162
• SMILES: c1(nc2c(n1C)cccc2)CN1c2c(SC(c3cc(F)ccc3)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1nc2c(n1C)cccc2)c1cccc(c1)F
• InChI: InChI=1S/C25H24FN3OS/c1-28-21-9-4-3-8-20(21)27-25(28)16-29-13-12-23(17-6-5-7-18(26)14-17)31-24-15-19(30-2)10-11-22(24)29/h3-11,14-15,23H,12-13,16H2,1-2H3
• InChIKey: GCXQPJYIHUZZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.373542
• LogD (pH = 7.4): 5.4659038
• Log P: 5.4672303
• Molar Refractivity: 124.9495 cm^3
• Polarizability: 48.587837 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.99
• LOG S: -7.29
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3