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

• ChemBase ID: 181381
• Molecular Formular: C22H19NO4S
• Molecular Mass: 393.45556
• Monoisotopic Mass: 393.10347909
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1ccc(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(cc1)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C22H19NO4S/c1-13-11-18(24)21(22(25)27-13)17-12-20(14-7-9-15(26-2)10-8-14)28-19-6-4-3-5-16(19)23-17/h3-11,20,24H,12H2,1-2H3
• InChIKey: UNHOGMNFQWEKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237291
• PubChem CID: 16395192

CALCULATED PROPERTIES

• Acid pKa: 7.0842085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.602116
• LogD (pH = 7.4): 4.1265283
• Log P: 4.613281
• Molar Refractivity: 113.9215 cm^3
• Polarizability: 42.211903 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds