N-cyclopropyl-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 214334
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NC1CC1
• InChI: InChI=1S/C20H23NO4/c1-11-14-8-12-6-7-20(2,3)25-16(12)10-17(14)24-19(23)15(11)9-18(22)21-13-4-5-13/h8,10,13H,4-7,9H2,1-3H3,(H,21,22)
• InChIKey: OBVMFERDSCZOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-cyclopropyl-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164270244
• PubChem CID: 4869850

CALCULATED PROPERTIES

• Acid pKa: 14.619735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5088673
• LogD (pH = 7.4): 2.5088673
• Log P: 2.5088673
• Molar Refractivity: 93.815 cm^3
• Polarizability: 36.312675 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds