N-[2-(3,4-dimethoxyphenyl)-5-oxo-5H-chromeno[4,3-d]pyrimidin-4-yl]acetamide

• ChemBase ID: 187825
• Molecular Formular: C21H17N3O5
• Molecular Mass: 391.37678
• Monoisotopic Mass: 391.11682066
• SMILES: c12c(nc(nc1NC(=O)C)c1cc(c(cc1)OC)OC)c1c(oc2=O)cccc1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(NC(=O)C)c2c(n1)c1ccccc1oc2=O
• InChI: InChI=1S/C21H17N3O5/c1-11(25)22-20-17-18(13-6-4-5-7-14(13)29-21(17)26)23-19(24-20)12-8-9-15(27-2)16(10-12)28-3/h4-10H,1-3H3,(H,22,23,24,25)
• InChIKey: XQPQWSWMFAWHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)-5-oxo-5H-chromeno[4,3-d]pyrimidin-4-yl]acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide

Database IDs

• PubChem SID: 164243735
• PubChem CID: 1102188

CALCULATED PROPERTIES

• Acid pKa: 11.297402
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6285708
• LogD (pH = 7.4): 3.6285214
• Log P: 3.6285744
• Molar Refractivity: 116.7454 cm^3
• Polarizability: 41.528446 Å^3
• Polar Surface Area: 99.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds