N-(1,3-thiazol-2-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 216157
• Molecular Formular: C20H18N2O4S
• Molecular Mass: 382.43292
• Monoisotopic Mass: 382.09872807
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1nccs1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1nccs1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H18N2O4S/c1-10-9-25-17-12(3)18-15(8-14(10)17)11(2)13(19(24)26-18)4-5-16(23)22-20-21-6-7-27-20/h6-9H,4-5H2,1-3H3,(H,21,22,23)
• InChIKey: DTJDIPUQGDGTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(1,3-thiazol-2-yl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164272067
• PubChem CID: 8015885

CALCULATED PROPERTIES

• Acid pKa: 10.779187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.010508
• LogD (pH = 7.4): 4.010339
• Log P: 4.010511
• Molar Refractivity: 102.9376 cm^3
• Polarizability: 39.561607 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds