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

• ChemBase ID: 206721
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: COc1cc(CCN2COc3c(C2)c2oc(=O)c(c(c2cc3)C)C)ccc1OC
• InChI: InChI=1S/C23H25NO5/c1-14-15(2)23(25)29-22-17(14)6-8-19-18(22)12-24(13-28-19)10-9-16-5-7-20(26-3)21(11-16)27-4/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: SNBMYBKNAFGXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262631
• PubChem CID: 1776978

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7366266
• LogD (pH = 7.4): 3.895937
• Log P: 3.898398
• Molar Refractivity: 110.3281 cm^3
• Polarizability: 42.769005 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds