methyl 4-{4-ethyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate

• ChemBase ID: 206466
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CC
• InChI: InChI=1S/C21H19NO5/c1-3-13-10-19(23)27-20-16(13)8-9-18-17(20)11-22(12-26-18)15-6-4-14(5-7-15)21(24)25-2/h4-10H,3,11-12H2,1-2H3
• InChIKey: CUJHZJAYHMGYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-ethyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-ethyl-2-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate

Database IDs

• PubChem SID: 164262376
• PubChem CID: 1775643

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.144222
• LogD (pH = 7.4): 4.144222
• Log P: 4.144222
• Molar Refractivity: 100.8018 cm^3
• Polarizability: 38.169308 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds