methyl 4-{6-butyl-10-methyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

• ChemBase ID: 205474
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H25NO5/c1-4-5-6-17-12-21(26)30-23-15(2)22-18(11-20(17)23)13-25(14-29-22)19-9-7-16(8-10-19)24(27)28-3/h7-12H,4-6,13-14H2,1-3H3
• InChIKey: ARRLKWJIJKTFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{6-butyl-10-methyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate
• IUPAC Traditional name: methyl 4-{6-butyl-10-methyl-8-oxo-2H,4H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

Database IDs

• PubChem SID: 164261384
• PubChem CID: 1773403

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.54678
• LogD (pH = 7.4): 5.54678
• Log P: 5.54678
• Molar Refractivity: 115.045 cm^3
• Polarizability: 43.610428 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds