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

• ChemBase ID: 204125
• Molecular Formular: C20H17NO5
• Molecular Mass: 351.35268
• Monoisotopic Mass: 351.11067265
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17NO5/c1-2-12-7-19(22)26-20-14(12)4-6-16-15(20)9-21(10-23-16)13-3-5-17-18(8-13)25-11-24-17/h3-8H,2,9-11H2,1H3
• InChIKey: KVNZGBZEHYXYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260035
• PubChem CID: 1767854

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.763978
• LogD (pH = 7.4): 3.763978
• Log P: 3.763978
• Molar Refractivity: 94.5434 cm^3
• Polarizability: 36.221043 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds