2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-methylbutyl)acetamide

• ChemBase ID: 211265
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C17H21NO4/c1-10(2)6-7-18-16(20)9-14-11(3)13-5-4-12(19)8-15(13)22-17(14)21/h4-5,8,10,19H,6-7,9H2,1-3H3,(H,18,20)
• InChIKey: WSIVSNBLJHUGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267175
• PubChem CID: 6217110

CALCULATED PROPERTIES

• Acid pKa: 7.766806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3243895
• LogD (pH = 7.4): 2.1726425
• Log P: 2.3267179
• Molar Refractivity: 83.5761 cm^3
• Polarizability: 32.25128 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds