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

• ChemBase ID: 207167
• Molecular Formular: C33H28N2O3
• Molecular Mass: 500.58702
• Monoisotopic Mass: 500.20999277
• SMILES: c12c3CN(c4cc5c(n(c6c5cccc6)CC)cc4)COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C33H28N2O3/c1-3-35-29-12-8-7-11-25(29)27-18-23(13-15-30(27)35)34-19-28-31(37-20-34)16-14-24-21(2)26(33(36)38-32(24)28)17-22-9-5-4-6-10-22/h4-16,18H,3,17,19-20H2,1-2H3
• InChIKey: ZCPUSFZYMXGKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263077
• PubChem CID: 1778253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.3682227
• LogD (pH = 7.4): 7.3682227
• Log P: 7.3682227
• Molar Refractivity: 150.2881 cm^3
• Polarizability: 59.74163 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds