methyl 2-[4-methyl-2-oxo-9-(2-phenylethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate

• ChemBase ID: 216404
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c3c(OCN(C3)CCc3ccccc3)ccc2c(c(c(=O)o1)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc1c2CN(CCc2ccccc2)CO1
• InChI: InChI=1S/C23H23NO5/c1-15-17-8-9-20-19(22(17)29-23(26)18(15)12-21(25)27-2)13-24(14-28-20)11-10-16-6-4-3-5-7-16/h3-9H,10-14H2,1-2H3
• InChIKey: OAMJXUQSQNHMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-methyl-2-oxo-9-(2-phenylethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate
• IUPAC Traditional name: methyl 2-[4-methyl-2-oxo-9-(2-phenylethyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate

Database IDs

• PubChem SID: 164272314
• PubChem CID: 4913780

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1684527
• LogD (pH = 7.4): 3.4781604
• Log P: 3.4839616
• Molar Refractivity: 108.4372 cm^3
• Polarizability: 42.183105 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds