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

• ChemBase ID: 212269
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NC1CC1
• InChI: InChI=1S/C16H17NO4/c1-8-11-5-6-13(18)9(2)15(11)21-16(20)12(8)7-14(19)17-10-3-4-10/h5-6,10,18H,3-4,7H2,1-2H3,(H,17,19)
• InChIKey: JYIRHKAMMVUTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268179
• PubChem CID: 6235726

CALCULATED PROPERTIES

• Acid pKa: 8.212785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.69395
• LogD (pH = 7.4): 1.6330136
• Log P: 1.6947857
• Molar Refractivity: 77.4063 cm^3
• Polarizability: 29.620672 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds