9-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 206312
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H27NO6/c1-31-20-7-5-19(6-8-20)22-15-27(30)35-28-21(22)9-11-24-23(28)16-29(17-34-24)13-12-18-4-10-25(32-2)26(14-18)33-3/h4-11,14-15H,12-13,16-17H2,1-3H3
• InChIKey: BHRNTEILUJDTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164262222
• PubChem CID: 1807412

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3179936
• LogD (pH = 7.4): 4.4765334
• Log P: 4.47898
• Molar Refractivity: 141.7049 cm^3
• Polarizability: 51.187294 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds