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

• ChemBase ID: 206080
• Molecular Formular: C21H20ClNO4
• Molecular Mass: 385.8408
• Monoisotopic Mass: 385.10808581
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C21H20ClNO4/c1-3-4-13-9-20(24)27-21-15(13)6-8-18-16(21)11-23(12-26-18)14-5-7-19(25-2)17(22)10-14/h5-10H,3-4,11-12H2,1-2H3
• InChIKey: BQJPHTCMIWTBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261990
• PubChem CID: 1806713

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.031687
• LogD (pH = 7.4): 5.031687
• Log P: 5.031687
• Molar Refractivity: 104.6455 cm^3
• Polarizability: 39.997437 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