3-[7-(3,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methyl-2H-pyran-2-one

• ChemBase ID: 182864
• Molecular Formular: C19H21NO5S
• Molecular Mass: 375.43874
• Monoisotopic Mass: 375.11404378
• SMILES: c1(c(=O)oc(cc1O)C)C1=NCCSC(C1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1SCCN=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C19H21NO5S/c1-11-8-14(21)18(19(22)25-11)13-10-17(26-7-6-20-13)12-4-5-15(23-2)16(9-12)24-3/h4-5,8-9,17,21H,6-7,10H2,1-3H3
• InChIKey: QSEUXIIIAQJIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(3,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methyl-2H-pyran-2-one
• IUPAC Traditional name: 3-[7-(3,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one

Database IDs

• PubChem SID: 164238774
• PubChem CID: 5758861

CALCULATED PROPERTIES

• Acid pKa: 7.099696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6688278
• LogD (pH = 7.4): 2.2168038
• Log P: 2.6943405
• Molar Refractivity: 102.9599 cm^3
• Polarizability: 38.879723 Å^3
• Polar Surface Area: 77.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds