N-cyclopropyl-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 213436
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C17H19NO4/c1-9-12-5-7-14(19)10(2)16(12)22-17(21)13(9)6-8-15(20)18-11-3-4-11/h5,7,11,19H,3-4,6,8H2,1-2H3,(H,18,20)
• InChIKey: JRYNNKSSMKSHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164269346
• PubChem CID: 6236173

CALCULATED PROPERTIES

• Acid pKa: 8.221923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1385353
• LogD (pH = 7.4): 2.0787811
• Log P: 2.1393542
• Molar Refractivity: 82.0073 cm^3
• Polarizability: 31.456217 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds