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

• ChemBase ID: 207211
• Molecular Formular: C20H17NO5
• Molecular Mass: 351.35268
• Monoisotopic Mass: 351.11067265
• SMILES: c12c3CN(c4cc5c(OCO5)cc4)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Cc1c(=O)oc2c(c1C)ccc1c2CN(CO1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17NO5/c1-11-12(2)20(22)26-19-14(11)4-6-16-15(19)8-21(9-23-16)13-3-5-17-18(7-13)25-10-24-17/h3-7H,8-10H2,1-2H3
• InChIKey: ZXCLMJUXEKDOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263121
• PubChem CID: 1778374

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7149599
• LogD (pH = 7.4): 3.7149599
• Log P: 3.7149599
• Molar Refractivity: 94.2995 cm^3
• Polarizability: 36.220924 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