N-(1-hydroxy-2-methylpropan-2-yl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 218559
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O)(C)C
• InChI: InChI=1S/C17H21NO5/c1-10-12-5-4-11(20)8-14(12)23-16(22)13(10)6-7-15(21)18-17(2,3)9-19/h4-5,8,19-20H,6-7,9H2,1-3H3,(H,18,21)
• InChIKey: LVSGMZNQKJNIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164274469
• PubChem CID: 16408516

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1651372
• LogD (pH = 7.4): 1.0160497
• Log P: 1.1674181
• Molar Refractivity: 85.1042 cm^3
• Polarizability: 32.896378 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds