2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 214693
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NC(C)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NC(C)C
• InChI: InChI=1S/C17H21NO5/c1-9(2)18-14(19)8-12-10(3)11-6-7-13(21-4)16(22-5)15(11)23-17(12)20/h6-7,9H,8H2,1-5H3,(H,18,19)
• InChIKey: GJEXWJDCCMGTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-isopropylacetamide

Database IDs

• PubChem SID: 164270603
• PubChem CID: 4968070

CALCULATED PROPERTIES

• Acid pKa: 14.568347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4774054
• LogD (pH = 7.4): 1.4774054
• Log P: 1.4774055
• Molar Refractivity: 85.2668 cm^3
• Polarizability: 33.024117 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds