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

• ChemBase ID: 191974
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: C1(=C(OC2=C(C1c1cc(c(cc1)OC)OC)C(=O)CCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(N)OC2=C(C1c1ccc(c(c1)OC)OC)C(=O)CCC2
• InChI: InChI=1S/C19H21NO6/c1-23-12-8-7-10(9-14(12)24-2)15-16-11(21)5-4-6-13(16)26-18(20)17(15)19(22)25-3/h7-9,15H,4-6,20H2,1-3H3
• InChIKey: FDUMBIMOIMCBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247884
• PubChem CID: 3355288

CALCULATED PROPERTIES

• Acid pKa: 19.413372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.709893
• LogD (pH = 7.4): 1.7113006
• Log P: 1.7113186
• Molar Refractivity: 104.7321 cm^3
• Polarizability: 36.39746 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds