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

• ChemBase ID: 184687
• Molecular Formular: C19H21NO5S
• Molecular Mass: 375.43874
• Monoisotopic Mass: 375.11404378
• SMILES: c1(c(=O)oc(cc1O)C)C1=NCCSC(c2c(cc(cc2)OC)OC)C1
• Canonical SMILES: COc1cc(OC)ccc1C1SCCN=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C19H21NO5S/c1-11-8-15(21)18(19(22)25-11)14-10-17(26-7-6-20-14)13-5-4-12(23-2)9-16(13)24-3/h4-5,8-9,17,21H,6-7,10H2,1-3H3
• InChIKey: NHFIAAAMCYVRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240597
• PubChem CID: 5373277

CALCULATED PROPERTIES

• Acid pKa: 7.2018013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6715066
• LogD (pH = 7.4): 2.2822878
• Log P: 2.6943405
• Molar Refractivity: 102.9599 cm^3
• Polarizability: 38.878475 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