3-benzyl-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204845
• Molecular Formular: C29H29NO5
• Molecular Mass: 471.54426
• Monoisotopic Mass: 471.20457303
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: COc1cc(CCN2COc3c(C2)c2oc(=O)c(c(c2cc3)C)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C29H29NO5/c1-19-22-10-12-25-24(28(22)35-29(31)23(19)15-20-7-5-4-6-8-20)17-30(18-34-25)14-13-21-9-11-26(32-2)27(16-21)33-3/h4-12,16H,13-15,17-18H2,1-3H3
• InChIKey: CAKWEUJQAFHJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 3-benzyl-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260755
• PubChem CID: 1770578

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3153863
• LogD (pH = 7.4): 5.4743166
• Log P: 5.4767704
• Molar Refractivity: 135.0241 cm^3
• Polarizability: 52.363018 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds