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

• ChemBase ID: 216831
• Molecular Formular: C20H18N2O4S
• Molecular Mass: 382.43292
• Monoisotopic Mass: 382.09872807
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1ncc(s1)C
• Canonical SMILES: O=C(Nc1ncc(s1)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H18N2O4S/c1-10-9-25-16-7-17-15(6-14(10)16)12(3)13(19(24)26-17)4-5-18(23)22-20-21-8-11(2)27-20/h6-9H,4-5H2,1-3H3,(H,21,22,23)
• InChIKey: MFUDKICKGWSNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272741
• PubChem CID: 8016376

CALCULATED PROPERTIES

• Acid pKa: 10.873814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.142945
• LogD (pH = 7.4): 4.142812
• Log P: 4.1429505
• Molar Refractivity: 102.9527 cm^3
• Polarizability: 39.55691 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