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

• ChemBase ID: 182068
• Molecular Formular: C20H23NO6S
• Molecular Mass: 405.46472
• Monoisotopic Mass: 405.12460846
• SMILES: c1(c(=O)oc(cc1O)C)C1=NCCSC(C1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1SCCN=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C20H23NO6S/c1-11-7-14(22)18(20(23)27-11)13-10-17(28-6-5-21-13)12-8-15(24-2)19(26-4)16(9-12)25-3/h7-9,17,22H,5-6,10H2,1-4H3
• InChIKey: USOIXHQTIQTPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237978
• PubChem CID: 5497132

CALCULATED PROPERTIES

• Acid pKa: 6.9218593
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5086524
• LogD (pH = 7.4): 1.9328854
• Log P: 2.5366693
• Molar Refractivity: 109.4231 cm^3
• Polarizability: 41.419117 Å^3
• Polar Surface Area: 86.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds