3-[2-(4-methoxyphenyl)ethyl]-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205939
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C23H25NO4/c1-14-15(2)23(25)28-22-16(3)21-18(11-20(14)22)12-24(13-27-21)10-9-17-5-7-19(26-4)8-6-17/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: KFEFLOFXAICVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxyphenyl)ethyl]-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)ethyl]-6,7,10-trimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164261849
• PubChem CID: 1806182

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.203389
• LogD (pH = 7.4): 4.5623126
• Log P: 4.5694904
• Molar Refractivity: 108.9061 cm^3
• Polarizability: 42.01431 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds