ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

• ChemBase ID: 193115
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: C1(=C(OC2=C(C1c1cc3c(OCO3)cc1)C(=O)CCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(N)OC2=C(C1c1ccc3c(c1)OCO3)C(=O)CCC2
• InChI: InChI=1S/C19H19NO6/c1-2-23-19(22)17-15(10-6-7-12-14(8-10)25-9-24-12)16-11(21)4-3-5-13(16)26-18(17)20/h6-8,15H,2-5,9,20H2,1H3
• InChIKey: ABVOOYYLXWYFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

Database IDs

• PubChem SID: 164249025
• PubChem CID: 3117562

CALCULATED PROPERTIES

• Acid pKa: 19.413372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0052803
• LogD (pH = 7.4): 2.0066845
• Log P: 2.0067024
• Molar Refractivity: 102.3212 cm^3
• Polarizability: 35.678852 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds