N-cyclopropyl-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 211748
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H17NO4/c1-9-12-5-4-11(18)8-14(12)21-16(20)13(9)6-7-15(19)17-10-2-3-10/h4-5,8,10,18H,2-3,6-7H2,1H3,(H,17,19)
• InChIKey: LETKKDJDILSMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267658
• PubChem CID: 6217287

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6236523
• LogD (pH = 7.4): 1.4745646
• Log P: 1.6259329
• Molar Refractivity: 76.9661 cm^3
• Polarizability: 29.693775 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