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

• ChemBase ID: 206611
• Molecular Formular: C27H25NO5
• Molecular Mass: 443.4911
• Monoisotopic Mass: 443.17327291
• SMILES: c12c3CN(c4cc(c(cc4)OC)OC)COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1OC)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C27H25NO5/c1-17-20-10-12-23-22(26(20)33-27(29)21(17)13-18-7-5-4-6-8-18)15-28(16-32-23)19-9-11-24(30-2)25(14-19)31-3/h4-12,14H,13,15-16H2,1-3H3
• InChIKey: ORLPRBRHNPWERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262521
• PubChem CID: 1776115

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3547564
• LogD (pH = 7.4): 5.3547564
• Log P: 5.3547564
• Molar Refractivity: 126.155 cm^3
• Polarizability: 48.366413 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds