9-(2H-1,3-benzodioxol-5-ylmethyl)-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204983
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc1c(cc(=O)o2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO5/c1-2-14-8-20(23)27-21-15(14)4-6-17-16(21)10-22(11-24-17)9-13-3-5-18-19(7-13)26-12-25-18/h3-8H,2,9-12H2,1H3
• InChIKey: GQPRIIHCBOGWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2H-1,3-benzodioxol-5-ylmethyl)-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(2H-1,3-benzodioxol-5-ylmethyl)-4-ethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260893
• PubChem CID: 1771543

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5799985
• LogD (pH = 7.4): 3.5971084
• Log P: 3.597331
• Molar Refractivity: 98.6575 cm^3
• Polarizability: 38.436092 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds