methyl 2-[9-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate

• ChemBase ID: 216505
• Molecular Formular: C23H21NO7
• Molecular Mass: 423.41534
• Monoisotopic Mass: 423.13180202
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc2c(c(c(=O)o1)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc1c2CN(CO1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21NO7/c1-13-15-4-6-18-17(22(15)31-23(26)16(13)8-21(25)27-2)10-24(11-28-18)9-14-3-5-19-20(7-14)30-12-29-19/h3-7H,8-12H2,1-2H3
• InChIKey: DPYPWVAZZKVNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[9-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate
• IUPAC Traditional name: methyl 2-[9-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate

Database IDs

• PubChem SID: 164272415
• PubChem CID: 4913777

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8013365
• LogD (pH = 7.4): 2.818313
• Log P: 2.8185337
• Molar Refractivity: 109.4491 cm^3
• Polarizability: 42.92382 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds