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

• ChemBase ID: 213330
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C20H23NO4/c1-10(2)21-17(22)7-6-14-12(4)16-8-15-11(3)9-24-18(15)13(5)19(16)25-20(14)23/h8-10H,6-7H2,1-5H3,(H,21,22)
• InChIKey: OIAPPBRLQGSLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269240
• PubChem CID: 4967058

CALCULATED PROPERTIES

• Acid pKa: 15.160923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4232821
• LogD (pH = 7.4): 3.4232829
• Log P: 3.4232829
• Molar Refractivity: 95.8649 cm^3
• Polarizability: 37.69921 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds