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

• ChemBase ID: 181647
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: c1(c(=O)oc(cc1O)C)C1=NCCSC(C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1SCCN=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C18H19NO4S/c1-11-9-14(20)17(18(21)23-11)13-10-16(24-8-7-19-13)12-5-3-4-6-15(12)22-2/h3-6,9,16,20H,7-8,10H2,1-2H3
• InChIKey: WHTGRGOFDHUMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237557
• PubChem CID: 5497128

CALCULATED PROPERTIES

• Acid pKa: 7.4060445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8273091
• LogD (pH = 7.4): 2.5532722
• Log P: 2.8520117
• Molar Refractivity: 96.4967 cm^3
• Polarizability: 36.345722 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