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

• ChemBase ID: 204011
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(CCc3ccc(c(c3)OC)OC)COc1c2C
• InChI: InChI=1S/C25H29NO5/c1-5-6-18-13-23(27)31-25-16(2)24-19(12-20(18)25)14-26(15-30-24)10-9-17-7-8-21(28-3)22(11-17)29-4/h7-8,11-13H,5-6,9-10,14-15H2,1-4H3
• InChIKey: ZYQBZRMVAHSLRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259921
• PubChem CID: 1767527

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6668167
• LogD (pH = 7.4): 4.9014206
• Log P: 4.905406
• Molar Refractivity: 120.2142 cm^3
• Polarizability: 46.375496 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds