N-[2-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-6-yl]acetamide

• ChemBase ID: 221127
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)NC(=O)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(o1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C19H17NO5/c1-11(21)20-13-5-7-16-14(9-13)15(22)10-18(25-16)12-4-6-17(23-2)19(8-12)24-3/h4-10H,1-3H3,(H,20,21)
• InChIKey: WLDMAMVPYILKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-6-yl]acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]acetamide

Database IDs

• PubChem SID: 164277037
• PubChem CID: 42507256

CALCULATED PROPERTIES

• Acid pKa: 14.40762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.889753
• LogD (pH = 7.4): 1.8897529
• Log P: 1.889753
• Molar Refractivity: 94.7606 cm^3
• Polarizability: 35.196274 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds