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

• ChemBase ID: 205101
• Molecular Formular: C29H28N2O3
• Molecular Mass: 452.54422
• Monoisotopic Mass: 452.20999277
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1cc2c(n(c3c2cccc3)CC)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C29H28N2O3/c1-3-5-8-19-15-28(32)34-29-21(19)12-14-27-24(29)17-30(18-33-27)20-11-13-26-23(16-20)22-9-6-7-10-25(22)31(26)4-2/h6-7,9-16H,3-5,8,17-18H2,1-2H3
• InChIKey: YHTNJUQAWQEADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261011
• PubChem CID: 1771908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.728006
• LogD (pH = 7.4): 6.728006
• Log P: 6.728006
• Molar Refractivity: 135.038 cm^3
• Polarizability: 53.798878 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds