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

• ChemBase ID: 206712
• Molecular Formular: C26H22ClNO3
• Molecular Mass: 431.91078
• Monoisotopic Mass: 431.12882125
• SMILES: c12c3c(OCN(C3)Cc3cc(Cl)ccc3)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: Clc1cccc(c1)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C26H22ClNO3/c1-17-21-10-11-24-23(15-28(16-30-24)14-19-8-5-9-20(27)12-19)25(21)31-26(29)22(17)13-18-6-3-2-4-7-18/h2-12H,13-16H2,1H3
• InChIKey: UUHMXVAMUXJQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262622
• PubChem CID: 1776958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.094472
• LogD (pH = 7.4): 6.1073303
• Log P: 6.1074967
• Molar Refractivity: 122.1475 cm^3
• Polarizability: 47.42123 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds