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

• ChemBase ID: 206669
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2COc3c(C2)cc2c(c3C)oc(=O)c(c2C)C)ccc1OC
• InChI: InChI=1S/C24H27NO5/c1-14-15(2)24(26)30-23-16(3)22-18(11-19(14)23)12-25(13-29-22)9-8-17-6-7-20(27-4)21(10-17)28-5/h6-7,10-11H,8-9,12-13H2,1-5H3
• InChIKey: HHZJKFISVRLHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262579
• PubChem CID: 1776802

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1738467
• LogD (pH = 7.4): 4.407847
• Log P: 4.4118195
• Molar Refractivity: 115.3693 cm^3
• Polarizability: 44.53462 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds