methyl 2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

• ChemBase ID: 192058
• Molecular Formular: C20H23NO7
• Molecular Mass: 389.39912
• Monoisotopic Mass: 389.14745208
• SMILES: C1(=C(OC2=C(C1c1cc(c(c(c1)OC)OC)OC)C(=O)CCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(N)OC2=C(C1c1cc(OC)c(c(c1)OC)OC)C(=O)CCC2
• InChI: InChI=1S/C20H23NO7/c1-24-13-8-10(9-14(25-2)18(13)26-3)15-16-11(22)6-5-7-12(16)28-19(21)17(15)20(23)27-4/h8-9,15H,5-7,21H2,1-4H3
• InChIKey: CHJNOUGNUNQZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carboxylate

Database IDs

• PubChem SID: 164247968
• PubChem CID: 3270025

CALCULATED PROPERTIES

• Acid pKa: 19.413395
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5522218
• LogD (pH = 7.4): 1.5536293
• Log P: 1.5536473
• Molar Refractivity: 111.1953 cm^3
• Polarizability: 38.94335 Å^3
• Polar Surface Area: 106.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds