N-(butan-2-yl)-2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 214365
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NC(CC)C)C
• Canonical SMILES: CCC(NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)C
• InChI: InChI=1S/C16H19NO5/c1-4-8(2)17-14(20)7-11-9(3)15-12(19)5-10(18)6-13(15)22-16(11)21/h5-6,8,18-19H,4,7H2,1-3H3,(H,17,20)
• InChIKey: HTWNYUQJPLDNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(sec-butyl)acetamide

Database IDs

• PubChem SID: 164270275
• PubChem CID: 6221952

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7027243
• LogD (pH = 7.4): 1.3999974
• Log P: 1.7081398
• Molar Refractivity: 80.8262 cm^3
• Polarizability: 31.050024 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds