8-methoxy-12-methyl-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase ID: 226568
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: c1(nc(no1)c1ccccc1)C1=Cc2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N3O4/c1-24-9-8-14-10-17-19(27-12-26-17)18(25-2)15(14)11-16(24)21-22-20(23-28-21)13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: KMMBYWHQUHRDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-12-methyl-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC Traditional name: 8-methoxy-12-methyl-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene

Database IDs

• PubChem SID: 164282478
• PubChem CID: 71753730

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.726543
• LogD (pH = 7.4): 3.7299483
• Log P: 3.729992
• Molar Refractivity: 116.176 cm^3
• Polarizability: 39.739143 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds