N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 218656
• Molecular Formular: C18H21NO7S
• Molecular Mass: 395.42684
• Monoisotopic Mass: 395.10387302
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C18H21NO7S/c1-10-12-4-3-11(25-2)7-16(12)26-18(22)13(10)5-6-17(21)19-14-8-27(23,24)9-15(14)20/h3-4,7,14-15,20H,5-6,8-9H2,1-2H3,(H,19,21)
• InChIKey: OCDADJYOELRIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164274566
• PubChem CID: 16408609

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.829083
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.60394967
• LogD (pH = 7.4): -0.6039501
• Log P: -0.6039486
• Molar Refractivity: 95.4717 cm^3
• Polarizability: 38.350323 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds