2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-3-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

• ChemBase ID: 183941
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: C1(=C(OC2=C(C1c1cnccc1)C(=O)CC(C2)(C)C)N)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)C1=C(N)OC2=C(C1c1cccnc1)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C20H24N2O5/c1-20(2)9-13(23)16-14(10-20)27-18(21)17(19(24)26-8-7-25-3)15(16)12-5-4-6-22-11-12/h4-6,11,15H,7-10,21H2,1-3H3
• InChIKey: NUYXXLBQLZMIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-3-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-3-yl)-6,8-dihydro-4H-chromene-3-carboxylate

Database IDs

• PubChem SID: 164239851
• PubChem CID: 655935

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2721262
• LogD (pH = 7.4): 1.3480011
• Log P: 1.3490794
• Molar Refractivity: 109.716 cm^3
• Polarizability: 38.50334 Å^3
• Polar Surface Area: 100.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds