3-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205475
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(CCc3ccc(c(c3)OC)OC)COc1c2C
• InChI: InChI=1S/C24H27NO5/c1-5-17-12-22(26)30-24-15(2)23-18(11-19(17)24)13-25(14-29-23)9-8-16-6-7-20(27-3)21(10-16)28-4/h6-7,10-12H,5,8-9,13-14H2,1-4H3
• InChIKey: BIQYIKXXTNSTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261385
• PubChem CID: 1773406

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.22218
• LogD (pH = 7.4): 4.4568505
• Log P: 4.4608374
• Molar Refractivity: 115.6132 cm^3
• Polarizability: 44.53474 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds