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

• ChemBase ID: 205286
• Molecular Formular: C26H22ClNO4
• Molecular Mass: 447.91018
• Monoisotopic Mass: 447.12373587
• SMILES: c12c3CN(c4cc(c(cc4)OC)Cl)COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1Cl)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C26H22ClNO4/c1-16-19-9-11-23-21(14-28(15-31-23)18-8-10-24(30-2)22(27)13-18)25(19)32-26(29)20(16)12-17-6-4-3-5-7-17/h3-11,13H,12,14-15H2,1-2H3
• InChIKey: OLTRLZPBVKBHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261196
• PubChem CID: 1772570

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.1164722
• LogD (pH = 7.4): 6.1164722
• Log P: 6.1164722
• Molar Refractivity: 124.4966 cm^3
• Polarizability: 47.73297 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds