N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase ID: 218018
• Molecular Formular: C22H27NO6S
• Molecular Mass: 433.51788
• Monoisotopic Mass: 433.15590859
• SMILES: S1(=O)(=O)CC(N(C(=O)CCc2c(=O)oc3c(c2C)ccc(c3)OCC(=C)C)C)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C22H27NO6S/c1-14(2)12-28-17-5-6-18-15(3)19(22(25)29-20(18)11-17)7-8-21(24)23(4)16-9-10-30(26,27)13-16/h5-6,11,16H,1,7-10,12-13H2,2-4H3
• InChIKey: XLIZXJDKOQDPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

Database IDs

• PubChem SID: 164273928
• PubChem CID: 16408004

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2846311
• LogD (pH = 7.4): 1.2846332
• Log P: 1.2846333
• Molar Refractivity: 113.1296 cm^3
• Polarizability: 44.764935 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds