3-(2H-1,3-benzodioxol-5-yl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 207075
• Molecular Formular: C23H17NO5
• Molecular Mass: 387.38478
• Monoisotopic Mass: 387.11067265
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H17NO5/c1-13-21-14(8-18-16-4-2-3-5-17(16)23(25)29-22(13)18)10-24(11-26-21)15-6-7-19-20(9-15)28-12-27-19/h2-9H,10-12H2,1H3
• InChIKey: WBMSJNANRZXXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164262985
• PubChem CID: 1777959

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.675404
• LogD (pH = 7.4): 4.675404
• Log P: 4.675404
• Molar Refractivity: 106.0921 cm^3
• Polarizability: 41.690365 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds