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

• ChemBase ID: 203966
• Molecular Formular: C27H25NO5
• Molecular Mass: 443.4911
• Monoisotopic Mass: 443.17327291
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: COc1cc(CCN2COc3c(C2)c2oc(=O)cc(c2cc3)c2ccccc2)ccc1OC
• InChI: InChI=1S/C27H25NO5/c1-30-24-10-8-18(14-25(24)31-2)12-13-28-16-22-23(32-17-28)11-9-20-21(15-26(29)33-27(20)22)19-6-4-3-5-7-19/h3-11,14-15H,12-13,16-17H2,1-2H3
• InChIKey: MONOYLRKXCTXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259876
• PubChem CID: 1767374

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4785957
• LogD (pH = 7.4): 4.634258
• Log P: 4.6366515
• Molar Refractivity: 135.2417 cm^3
• Polarizability: 48.669907 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