4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-2H-pyran-2-one

• ChemBase ID: 182201
• Molecular Formular: C21H17NO3S
• Molecular Mass: 363.42958
• Monoisotopic Mass: 363.09291441
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1ccccc1)cccc2
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1=Nc2ccccc2SC(C1)c1ccccc1
• InChI: InChI=1S/C21H17NO3S/c1-13-11-17(23)20(21(24)25-13)16-12-19(14-7-3-2-4-8-14)26-18-10-6-5-9-15(18)22-16/h2-11,19,23H,12H2,1H3
• InChIKey: PFBOFCQINQFHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one

Database IDs

• PubChem SID: 164238111
• PubChem CID: 5717389

CALCULATED PROPERTIES

• Acid pKa: 7.274384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7637134
• LogD (pH = 7.4): 4.4027596
• Log P: 4.7709517
• Molar Refractivity: 107.4583 cm^3
• Polarizability: 39.69522 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds