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

• ChemBase ID: 201792
• Molecular Formular: C20H17NO5
• Molecular Mass: 351.35268
• Monoisotopic Mass: 351.11067265
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc1c(cc(=O)o2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17NO5/c1-12-6-19(22)26-20-14(12)3-5-16-15(20)9-21(10-23-16)8-13-2-4-17-18(7-13)25-11-24-17/h2-7H,8-11H2,1H3
• InChIKey: VPYNGHOUDYJFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257702
• PubChem CID: 1762190

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.135355
• LogD (pH = 7.4): 3.1525388
• Log P: 3.1527624
• Molar Refractivity: 94.0565 cm^3
• Polarizability: 36.59833 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