9-[4-(propan-2-yl)phenyl]-4-propyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 201022
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H25NO3/c1-4-5-17-12-22(25)27-23-19(17)10-11-21-20(23)13-24(14-26-21)18-8-6-16(7-9-18)15(2)3/h6-12,15H,4-5,13-14H2,1-3H3
• InChIKey: PTIRQVSZRGEJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(propan-2-yl)phenyl]-4-propyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(4-isopropylphenyl)-4-propyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164256932
• PubChem CID: 1758830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8303223
• LogD (pH = 7.4): 5.8303223
• Log P: 5.8303223
• Molar Refractivity: 107.5683 cm^3
• Polarizability: 41.02925 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