3,4-dimethyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207466
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)c(c(c2cc3)C)C)cc(c1OC)OC
• InChI: InChI=1S/C23H25NO6/c1-13-14(2)23(25)30-21-16(13)6-7-18-17(21)11-24(12-29-18)10-15-8-19(26-3)22(28-5)20(9-15)27-4/h6-9H,10-12H2,1-5H3
• InChIKey: KKFKMQCCSBJKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 3,4-dimethyl-9-[(3,4,5-trimethoxyphenyl)methyl]-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164263376
• PubChem CID: 1779830

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4398112
• LogD (pH = 7.4): 3.451909
• Log P: 3.4520655
• Molar Refractivity: 112.0363 cm^3
• Polarizability: 43.53208 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds