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

• ChemBase ID: 185202
• Molecular Formular: C22H17NO5S
• Molecular Mass: 407.43908
• Monoisotopic Mass: 407.08274365
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1cc3c(OCO3)cc1)cccc2
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1=Nc2ccccc2SC(C1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H17NO5S/c1-12-8-16(24)21(22(25)28-12)15-10-20(29-19-5-3-2-4-14(19)23-15)13-6-7-17-18(9-13)27-11-26-17/h2-9,20,24H,10-11H2,1H3
• InChIKey: OZGALNWXNJTTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241112
• PubChem CID: 5717390

CALCULATED PROPERTIES

• Acid pKa: 6.895303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3770556
• LogD (pH = 7.4): 3.771691
• Log P: 4.3941855
• Molar Refractivity: 113.2252 cm^3
• Polarizability: 42.172337 Å^3
• Polar Surface Area: 77.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds