9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 189548
• Molecular Formular: C20H17NO5
• Molecular Mass: 351.35268
• Monoisotopic Mass: 351.11067265
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H17NO5/c1-12-8-19(22)26-20-14(12)3-5-16-15(20)10-21(11-25-16)13-2-4-17-18(9-13)24-7-6-23-17/h2-5,8-9H,6-7,10-11H2,1H3
• InChIKey: CDKHFCVEEPPYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164245458
• PubChem CID: 1181289

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2093084
• LogD (pH = 7.4): 3.2093084
• Log P: 3.2093084
• Molar Refractivity: 95.1329 cm^3
• Polarizability: 36.22373 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds